4-bromo-3,5-dimethylbenzoic acid;(4-bromo-3,5-dimethylphenyl)-[4-(fluoromethyl)-4-hydroxypiperidin-1-yl]methanone;tert-butyl 4-(fluoromethyl)-4-hydroxypiperidine-1-carboxylate;4-(fluoromethyl)piperidin-4-ol;methanol;hydrochloride

C42H65Br2ClF3N3O9 — CID 159399928

IUPAC4-bromo-3,5-dimethylbenzoic acid;(4-bromo-3,5-dimethylphenyl)-[4-(fluoromethyl)-4-hydroxypiperidin-1-yl]methanone;tert-butyl 4-(fluoromethyl)-4-hydroxypiperidine-1-carboxylate;4-(fluoromethyl)piperidin-4-ol;methanol;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCC(O)(CF)CC1.CO.Cc1cc(C(=O)N2CCC(O)(CF)CC2)cc(C)c1Br.Cc1cc(C(=O)O)cc(C)c1Br.Cl.OC1(CF)CCNCC1
InChIInChI=1S/C15H19BrFNO2.C11H20FNO3.C9H9BrO2.C6H12FNO.CH4O.ClH/c1-10-7-12(8-11(2)13(10)16)14(19)18-5-3-15(20,9-17)4-6-18;1-10(2,3)16-9(14)13-6-4-11(15,8-12)5-7-13;1-5-3-7(9(11)12)4-6(2)8(5)10;7-5-6(9)1-3-8-4-2-6;1-2;/h7-8,20H,3-6,9H2,1-2H3;15H,4-8H2,1-3H3;3-4H,1-2H3,(H,11,12);8-9H,1-5H2;2H,1H3;1H
InChIKeyPOUIABHFXMHVRB-UHFFFAOYSA-N
MW1008.25 g/mol
LogP7.59
Rot. Bonds5

About 4-bromo-3,5-dimethylbenzoic acid;(4-bromo-3,5-dimethylphenyl)-[4-(fluoromethyl)-4-hydroxypiperidin-1-yl]methanone;tert-butyl 4-(fluoromethyl)-4-hydroxypiperidine-1-carboxylate;4-(fluoromethyl)piperidin-4-ol;methanol;hydrochloride

4-bromo-3,5-dimethylbenzoic acid;(4-bromo-3,5-dimethylphenyl)-[4-(fluoromethyl)-4-hydroxypiperidin-1-yl]methanone;tert-butyl 4-(fluoromethyl)-4-hydroxypiperidine-1-carboxylate;4-(fluoromethyl)piperidin-4-ol;methanol;hydrochloride (PubChem CID 159399928) has the molecular formula C42H65Br2ClF3N3O9 and a molecular weight of 1008.25 g/mol. Its IUPAC name is 4-bromo-3,5-dimethylbenzoic acid;(4-bromo-3,5-dimethylphenyl)-[4-(fluoromethyl)-4-hydroxypiperidin-1-yl]methanone;tert-butyl 4-(fluoromethyl)-4-hydroxypiperidine-1-carboxylate;4-(fluoromethyl)piperidin-4-ol;methanol;hydrochloride.

Molecular Properties

Compound Name4-bromo-3,5-dimethylbenzoic acid;(4-bromo-3,5-dimethylphenyl)-[4-(fluoromethyl)-4-hydroxypiperidin-1-yl]methanone;tert-butyl 4-(fluoromethyl)-4-hydroxypiperidine-1-carboxylate;4-(fluoromethyl)piperidin-4-ol;methanol;hydrochloride
PubChem CID159399928
Molecular FormulaC42H65Br2ClF3N3O9
Molecular Weight1008.25 g/mol
Exact Mass1005.27
IUPAC Name4-bromo-3,5-dimethylbenzoic acid;(4-bromo-3,5-dimethylphenyl)-[4-(fluoromethyl)-4-hydroxypiperidin-1-yl]methanone;tert-butyl 4-(fluoromethyl)-4-hydroxypiperidine-1-carboxylate;4-(fluoromethyl)piperidin-4-ol;methanol;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCC(O)(CF)CC1.CO.Cc1cc(C(=O)N2CCC(O)(CF)CC2)cc(C)c1Br.Cc1cc(C(=O)O)cc(C)c1Br.Cl.OC1(CF)CCNCC1
InChIInChI=1S/C15H19BrFNO2.C11H20FNO3.C9H9BrO2.C6H12FNO.CH4O.ClH/c1-10-7-12(8-11(2)13(10)16)14(19)18-5-3-15(20,9-17)4-6-18;1-10(2,3)16-9(14)13-6-4-11(15,8-12)5-7-13;1-5-3-7(9(11)12)4-6(2)8(5)10;7-5-6(9)1-3-8-4-2-6;1-2;/h7-8,20H,3-6,9H2,1-2H3;15H,4-8H2,1-3H3;3-4H,1-2H3,(H,11,12);8-9H,1-5H2;2H,1H3;1H
InChIKeyPOUIABHFXMHVRB-UHFFFAOYSA-N
XLogP7.59
TPSA180.10 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001008.25
LogP ≤ 57.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze 4-bromo-3,5-dimethylbenzoic acid;(4-bromo-3,5-dimethylphenyl)-[4-(fluoromethyl)-4-hydroxypiperidin-1-yl]methanone;tert-butyl 4-(fluoromethyl)-4-hydroxypiperidine-1-carboxylate;4-(fluoromethyl)piperidin-4-ol;methanol;hydrochloride with MolForge

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Related Compounds

magnesium;4-benzylpiperidin-4-ol;tert-butyl 4-benzyl-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;ethane;methanidylbenzene;bromide
CID 158727238
tert-butyl 4,4-bis(hydroxymethyl)piperidine-1-carboxylate;[4-(hydroxymethyl)piperidin-4-yl]methanol
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tert-butyl 4-(4-bromo-3,5-dimethoxybenzoyl)piperazine-1-carboxylate
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tert-butyl 4-hydroxy-4-(piperidin-4-ylmethyl)piperidine-1-carboxylate
CID 168999917
tert-butyl 4-(2,2-difluoroethyl)-4-hydroxypiperidine-1-carboxylate
CID 170341437
tert-butyl 4-hydroxy-4-(2-piperidin-4-ylethoxymethyl)piperidine-1-carboxylate
CID 171485202
tert-butyl 4-(4-bromo-2-methylphenyl)-4-hydroxypiperidine-1-carboxylate
CID 18379530
tert-butyl 4-hydroxy-4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]piperidine-1-carboxylate
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tert-butyl 4-[(5-fluoro-3-pyridinyl)methyl]-4-hydroxypiperidine-1-carboxylate
CID 134496740
tert-butyl 4-methyl-4-phenoxypiperidine-1-carboxylate;methane;4-methyl-4-phenoxypiperidine;hydrochloride
CID 160573950
tert-butyl 4-hydroxy-4-(nitrosomethyl)piperidine-1-carboxylate
CID 142979907
tert-butyl 3-hydroxy-3-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 71630502

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3,5-dimethylbenzoic acid;(4-bromo-3,5-dimethylphenyl)-[4-(fluoromethyl)-4-hydroxypiperidin-1-yl]methanone;tert-butyl 4-(fluoromethyl)-4-hydroxypiperidine-1-carboxylate;4-(fluoromethyl)piperidin-4-ol;methanol;hydrochloride?
The IUPAC name of 4-bromo-3,5-dimethylbenzoic acid;(4-bromo-3,5-dimethylphenyl)-[4-(fluoromethyl)-4-hydroxypiperidin-1-yl]methanone;tert-butyl 4-(fluoromethyl)-4-hydroxypiperidine-1-carboxylate;4-(fluoromethyl)piperidin-4-ol;methanol;hydrochloride (CID 159399928) is 4-bromo-3,5-dimethylbenzoic acid;(4-bromo-3,5-dimethylphenyl)-[4-(fluoromethyl)-4-hydroxypiperidin-1-yl]methanone;tert-butyl 4-(fluoromethyl)-4-hydroxypiperidine-1-carboxylate;4-(fluoromethyl)piperidin-4-ol;methanol;hydrochloride.
What is the SMILES notation for 4-bromo-3,5-dimethylbenzoic acid;(4-bromo-3,5-dimethylphenyl)-[4-(fluoromethyl)-4-hydroxypiperidin-1-yl]methanone;tert-butyl 4-(fluoromethyl)-4-hydroxypiperidine-1-carboxylate;4-(fluoromethyl)piperidin-4-ol;methanol;hydrochloride?
The canonical SMILES for 4-bromo-3,5-dimethylbenzoic acid;(4-bromo-3,5-dimethylphenyl)-[4-(fluoromethyl)-4-hydroxypiperidin-1-yl]methanone;tert-butyl 4-(fluoromethyl)-4-hydroxypiperidine-1-carboxylate;4-(fluoromethyl)piperidin-4-ol;methanol;hydrochloride is CC(C)(C)OC(=O)N1CCC(O)(CF)CC1.CO.Cc1cc(C(=O)N2CCC(O)(CF)CC2)cc(C)c1Br.Cc1cc(C(=O)O)cc(C)c1Br.Cl.OC1(CF)CCNCC1.
What is the InChIKey of 4-bromo-3,5-dimethylbenzoic acid;(4-bromo-3,5-dimethylphenyl)-[4-(fluoromethyl)-4-hydroxypiperidin-1-yl]methanone;tert-butyl 4-(fluoromethyl)-4-hydroxypiperidine-1-carboxylate;4-(fluoromethyl)piperidin-4-ol;methanol;hydrochloride?
The InChIKey is POUIABHFXMHVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrFNO2.C11H20FNO3.C9H9BrO2.C6H12FNO.CH4O.ClH/c1-10-7-12(8-11(2)13(10)16)14(19)18-5-3-15(20,9-17)4-6-18;1-10(2,3)16-9(14)13-6-4-11(15,8-12)5-7-13;1-5-3-7(9(11)12)4-6(2)8(5)10;7-5-6(9)1-3-8-4-2-6;1-2;/h7-8,20H,3-6,9H2,1-2H3;15H,4-8H2,1-3H3;3-4H,1-2H3,(H,11,12);8-9H,1-5H2;2H,1H3;1H.
What are the key properties of 4-bromo-3,5-dimethylbenzoic acid;(4-bromo-3,5-dimethylphenyl)-[4-(fluoromethyl)-4-hydroxypiperidin-1-yl]methanone;tert-butyl 4-(fluoromethyl)-4-hydroxypiperidine-1-carboxylate;4-(fluoromethyl)piperidin-4-ol;methanol;hydrochloride?
4-bromo-3,5-dimethylbenzoic acid;(4-bromo-3,5-dimethylphenyl)-[4-(fluoromethyl)-4-hydroxypiperidin-1-yl]methanone;tert-butyl 4-(fluoromethyl)-4-hydroxypiperidine-1-carboxylate;4-(fluoromethyl)piperidin-4-ol;methanol;hydrochloride has a molecular weight of 1008.25 g/mol, XLogP of 7.59, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3,5-dimethylbenzoic acid;(4-bromo-3,5-dimethylphenyl)-[4-(fluoromethyl)-4-hydroxypiperidin-1-yl]methanone;tert-butyl 4-(fluoromethyl)-4-hydroxypiperidine-1-carboxylate;4-(fluoromethyl)piperidin-4-ol;methanol;hydrochloride is sourced from PubChem (CID 159399928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).