(3-bromo-5-fluorophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone

C14H17BrFNO2 — CID 107405959

IUPAC(3-bromo-5-fluorophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
SMILESCC1(O)CCCN(C(=O)c2cc(F)cc(Br)c2)CC1
InChIInChI=1S/C14H17BrFNO2/c1-14(19)3-2-5-17(6-4-14)13(18)10-7-11(15)9-12(16)8-10/h7-9,19H,2-6H2,1H3
InChIKeyHHKJVOAZKZTZPI-UHFFFAOYSA-N
MW330.20 g/mol
LogP2.97
Rot. Bonds1

About (3-bromo-5-fluorophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone

(3-bromo-5-fluorophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone (PubChem CID 107405959) has the molecular formula C14H17BrFNO2 and a molecular weight of 330.20 g/mol. Its IUPAC name is (3-bromo-5-fluorophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone.

Molecular Properties

Compound Name(3-bromo-5-fluorophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
PubChem CID107405959
Molecular FormulaC14H17BrFNO2
Molecular Weight330.20 g/mol
Exact Mass329.04
IUPAC Name(3-bromo-5-fluorophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
SMILESCC1(O)CCCN(C(=O)c2cc(F)cc(Br)c2)CC1
InChIInChI=1S/C14H17BrFNO2/c1-14(19)3-2-5-17(6-4-14)13(18)10-7-11(15)9-12(16)8-10/h7-9,19H,2-6H2,1H3
InChIKeyHHKJVOAZKZTZPI-UHFFFAOYSA-N
XLogP2.97
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.20
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-bromo-5-fluorobenzoyl)-4-hydroxypiperidine-4-carboxylic acid
CID 119251432
(3-bromo-5-methylphenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone
CID 113463392
(3-chloro-5-methylphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107406073
1-(3-bromo-5-fluorobenzoyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 119258893
(3-bromo-5-fluorophenyl)-(4-chloropiperidin-1-yl)methanone
CID 63390803
(3-bromo-5-fluorophenyl)-(3,3-dimethylpiperazin-1-yl)methanone
CID 79507160
(3-bromo-5-fluorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 63308549
(4-hydroxy-4-methylazepan-1-yl)-pyridazin-4-ylmethanone
CID 107405992
(4-hydroxy-4-methylazepan-1-yl)-(4-sulfanylphenyl)methanone
CID 107408930
(3-bromo-5-fluorophenyl)-[4-(2,2-dimethylpropyl)piperazin-1-yl]methanone
CID 110629427
(4-hydroxy-4-methylazepan-1-yl)-(2-methyl-4-pyridinyl)methanone
CID 107406591
azocan-1-yl-(3,5-difluorophenyl)methanone
CID 86976941

Frequently Asked Questions

What is the IUPAC name of (3-bromo-5-fluorophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone?
The IUPAC name of (3-bromo-5-fluorophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone (CID 107405959) is (3-bromo-5-fluorophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone.
What is the SMILES notation for (3-bromo-5-fluorophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone?
The canonical SMILES for (3-bromo-5-fluorophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone is CC1(O)CCCN(C(=O)c2cc(F)cc(Br)c2)CC1.
What is the InChIKey of (3-bromo-5-fluorophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone?
The InChIKey is HHKJVOAZKZTZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFNO2/c1-14(19)3-2-5-17(6-4-14)13(18)10-7-11(15)9-12(16)8-10/h7-9,19H,2-6H2,1H3.
What are the key properties of (3-bromo-5-fluorophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone?
(3-bromo-5-fluorophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone has a molecular weight of 330.20 g/mol, XLogP of 2.97, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-5-fluorophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone is sourced from PubChem (CID 107405959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).