(3-chloro-2-fluorophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone

C14H17ClFNO2 — CID 107406728

IUPAC(3-chloro-2-fluorophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
SMILESCC1(O)CCCN(C(=O)c2cccc(Cl)c2F)CC1
InChIInChI=1S/C14H17ClFNO2/c1-14(19)6-3-8-17(9-7-14)13(18)10-4-2-5-11(15)12(10)16/h2,4-5,19H,3,6-9H2,1H3
InChIKeyUOVWGCJDOLSEEK-UHFFFAOYSA-N
MW285.75 g/mol
LogP2.86
Rot. Bonds1

About (3-chloro-2-fluorophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone

(3-chloro-2-fluorophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone (PubChem CID 107406728) has the molecular formula C14H17ClFNO2 and a molecular weight of 285.75 g/mol. Its IUPAC name is (3-chloro-2-fluorophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone.

Molecular Properties

Compound Name(3-chloro-2-fluorophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
PubChem CID107406728
Molecular FormulaC14H17ClFNO2
Molecular Weight285.75 g/mol
Exact Mass285.09
IUPAC Name(3-chloro-2-fluorophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
SMILESCC1(O)CCCN(C(=O)c2cccc(Cl)c2F)CC1
InChIInChI=1S/C14H17ClFNO2/c1-14(19)6-3-8-17(9-7-14)13(18)10-4-2-5-11(15)12(10)16/h2,4-5,19H,3,6-9H2,1H3
InChIKeyUOVWGCJDOLSEEK-UHFFFAOYSA-N
XLogP2.86
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.75
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2-chlorophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107406239
azepan-1-yl-(3-chloro-2-fluorophenyl)methanone
CID 80949460
(4,4-dimethylazepan-1-yl)-(2-fluoro-3-methylphenyl)methanone
CID 80711269
(4-hydroxy-4-methylazepan-1-yl)-(2-methoxyphenyl)methanone
CID 107406615
(3-amino-2-chlorophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 112576079
(5-chloro-2-hydroxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107404871
(3-bromo-2-fluorophenyl)-(4,4-dimethylazepan-1-yl)methanone
CID 107952535
(5-amino-2-chlorophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 81096342
(3-hydroxy-2-methylphenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 82828823
(5-chloro-2-iodophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107526516
(4-hydroxy-4-methylazepan-1-yl)-[2-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 107407252
(2,4-difluoro-5-methylphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107406836

Frequently Asked Questions

What is the IUPAC name of (3-chloro-2-fluorophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone?
The IUPAC name of (3-chloro-2-fluorophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone (CID 107406728) is (3-chloro-2-fluorophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone.
What is the SMILES notation for (3-chloro-2-fluorophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone?
The canonical SMILES for (3-chloro-2-fluorophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone is CC1(O)CCCN(C(=O)c2cccc(Cl)c2F)CC1.
What is the InChIKey of (3-chloro-2-fluorophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone?
The InChIKey is UOVWGCJDOLSEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFNO2/c1-14(19)6-3-8-17(9-7-14)13(18)10-4-2-5-11(15)12(10)16/h2,4-5,19H,3,6-9H2,1H3.
What are the key properties of (3-chloro-2-fluorophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone?
(3-chloro-2-fluorophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone has a molecular weight of 285.75 g/mol, XLogP of 2.86, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-2-fluorophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone is sourced from PubChem (CID 107406728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).