(4-methylpiperidin-1-yl) 3-(2,2,2-trifluoroethyl)benzoate

C15H18F3NO2 — CID 174613871

IUPAC(4-methylpiperidin-1-yl) 3-(2,2,2-trifluoroethyl)benzoate
SMILESCC1CCN(OC(=O)c2cccc(CC(F)(F)F)c2)CC1
InChIInChI=1S/C15H18F3NO2/c1-11-5-7-19(8-6-11)21-14(20)13-4-2-3-12(9-13)10-15(16,17)18/h2-4,9,11H,5-8,10H2,1H3
InChIKeyZPHNALYMSYFJIL-UHFFFAOYSA-N
MW301.31 g/mol
LogP3.60
Rot. Bonds3

About (4-methylpiperidin-1-yl) 3-(2,2,2-trifluoroethyl)benzoate

(4-methylpiperidin-1-yl) 3-(2,2,2-trifluoroethyl)benzoate (PubChem CID 174613871) has the molecular formula C15H18F3NO2 and a molecular weight of 301.31 g/mol. Its IUPAC name is (4-methylpiperidin-1-yl) 3-(2,2,2-trifluoroethyl)benzoate.

Molecular Properties

Compound Name(4-methylpiperidin-1-yl) 3-(2,2,2-trifluoroethyl)benzoate
PubChem CID174613871
Molecular FormulaC15H18F3NO2
Molecular Weight301.31 g/mol
Exact Mass301.13
IUPAC Name(4-methylpiperidin-1-yl) 3-(2,2,2-trifluoroethyl)benzoate
SMILESCC1CCN(OC(=O)c2cccc(CC(F)(F)F)c2)CC1
InChIInChI=1S/C15H18F3NO2/c1-11-5-7-19(8-6-11)21-14(20)13-4-2-3-12(9-13)10-15(16,17)18/h2-4,9,11H,5-8,10H2,1H3
InChIKeyZPHNALYMSYFJIL-UHFFFAOYSA-N
XLogP3.60
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,2,2-trifluoroethyl)benzoic acid
CID 14087914
3-amino-1-[3-(2,2,2-trifluoroethyl)phenyl]propan-1-one
CID 117333697
3-[2-[(4-methylpiperidine-1-carbonyl)amino]ethyl]benzoic acid
CID 63795102
3-(3-fluorophenyl)-2-methyl-2-(4-methylpiperidin-1-yl)propanoic acid
CID 84752388
(4-methylcyclohexyl) 3-(2-amino-2-sulfanylideneethyl)benzoate
CID 82179735
1-(4-methylpiperidin-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 78768057
(4-methylcyclohexyl)methyl 3-methoxybenzenecarboperoxoate
CID 173267211
(4-methylcyclohexyl)-[3-(trifluoromethoxy)phenyl]methanone
CID 63409770
methyl 3-[methyl-[2-(4-methylpiperidin-1-yl)ethyl]carbamoyl]benzoate;2,2,2-trifluoroacetic acid
CID 154890600
[3-(aminomethyl)phenyl]-(4-methylazepan-1-yl)methanone
CID 63622383
piperidin-1-yl 3-hydroxybenzoate
CID 67744425
3-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzoic acid
CID 114593971

Frequently Asked Questions

What is the IUPAC name of (4-methylpiperidin-1-yl) 3-(2,2,2-trifluoroethyl)benzoate?
The IUPAC name of (4-methylpiperidin-1-yl) 3-(2,2,2-trifluoroethyl)benzoate (CID 174613871) is (4-methylpiperidin-1-yl) 3-(2,2,2-trifluoroethyl)benzoate.
What is the SMILES notation for (4-methylpiperidin-1-yl) 3-(2,2,2-trifluoroethyl)benzoate?
The canonical SMILES for (4-methylpiperidin-1-yl) 3-(2,2,2-trifluoroethyl)benzoate is CC1CCN(OC(=O)c2cccc(CC(F)(F)F)c2)CC1.
What is the InChIKey of (4-methylpiperidin-1-yl) 3-(2,2,2-trifluoroethyl)benzoate?
The InChIKey is ZPHNALYMSYFJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO2/c1-11-5-7-19(8-6-11)21-14(20)13-4-2-3-12(9-13)10-15(16,17)18/h2-4,9,11H,5-8,10H2,1H3.
What are the key properties of (4-methylpiperidin-1-yl) 3-(2,2,2-trifluoroethyl)benzoate?
(4-methylpiperidin-1-yl) 3-(2,2,2-trifluoroethyl)benzoate has a molecular weight of 301.31 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperidin-1-yl) 3-(2,2,2-trifluoroethyl)benzoate is sourced from PubChem (CID 174613871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).