1-[1-(3-chloro-4-fluorophenyl)ethyl]azepane-2-carboxylic acid

C15H19ClFNO2 — CID 65069717

IUPAC1-[1-(3-chloro-4-fluorophenyl)ethyl]azepane-2-carboxylic acid
SMILESCC(c1ccc(F)c(Cl)c1)N1CCCCCC1C(=O)O
InChIInChI=1S/C15H19ClFNO2/c1-10(11-6-7-13(17)12(16)9-11)18-8-4-2-3-5-14(18)15(19)20/h6-7,9-10,14H,2-5,8H2,1H3,(H,19,20)
InChIKeyYOCGXPHCJFATFS-UHFFFAOYSA-N
MW299.77 g/mol
LogP3.87
Rot. Bonds3

About 1-[1-(3-chloro-4-fluorophenyl)ethyl]azepane-2-carboxylic acid

1-[1-(3-chloro-4-fluorophenyl)ethyl]azepane-2-carboxylic acid (PubChem CID 65069717) has the molecular formula C15H19ClFNO2 and a molecular weight of 299.77 g/mol. Its IUPAC name is 1-[1-(3-chloro-4-fluorophenyl)ethyl]azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-[1-(3-chloro-4-fluorophenyl)ethyl]azepane-2-carboxylic acid
PubChem CID65069717
Molecular FormulaC15H19ClFNO2
Molecular Weight299.77 g/mol
Exact Mass299.11
IUPAC Name1-[1-(3-chloro-4-fluorophenyl)ethyl]azepane-2-carboxylic acid
SMILESCC(c1ccc(F)c(Cl)c1)N1CCCCCC1C(=O)O
InChIInChI=1S/C15H19ClFNO2/c1-10(11-6-7-13(17)12(16)9-11)18-8-4-2-3-5-14(18)15(19)20/h6-7,9-10,14H,2-5,8H2,1H3,(H,19,20)
InChIKeyYOCGXPHCJFATFS-UHFFFAOYSA-N
XLogP3.87
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.77
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-(3-bromo-4-fluorophenyl)ethyl]pyrrolidine-2-carboxylic acid
CID 65056516
(2S)-1-[1-(3-fluoro-4-methoxyphenyl)ethyl]pyrrolidine-2-carboxylic acid
CID 110838452
1-[1-(3,5-dihydroxyphenyl)ethyl]piperidine-2-carboxylic acid
CID 107707800
1-[1-(2-chloro-4-fluorophenyl)ethyl]pyrrolidine-2-carboxylic acid
CID 65056523
(2S)-1-[1-(2,5-difluorophenyl)ethyl]pyrrolidine-2-carboxylic acid
CID 110838450
1-[(4-chlorophenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 3529850
1-[1-(2,4-difluorophenyl)ethyl]pyrrolidine-2-carboxylic acid
CID 3931904
1-[1-[4-(dimethylamino)phenyl]ethyl]pyrrolidine-2-carboxylic acid
CID 65056078
1-[1-(4-fluorophenyl)propyl]azepane-2-carboxylic acid
CID 65069857
1-[1-(4-bromothiophen-2-yl)ethyl]azocane-2-carboxylic acid
CID 114239971
1-[(2,4-dichlorophenyl)-(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3402821
1-[(3,4-dichlorophenyl)-(3-methyl-4-pyridinyl)methyl]piperidine-2-carboxylic acid
CID 3925024

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chloro-4-fluorophenyl)ethyl]azepane-2-carboxylic acid?
The IUPAC name of 1-[1-(3-chloro-4-fluorophenyl)ethyl]azepane-2-carboxylic acid (CID 65069717) is 1-[1-(3-chloro-4-fluorophenyl)ethyl]azepane-2-carboxylic acid.
What is the SMILES notation for 1-[1-(3-chloro-4-fluorophenyl)ethyl]azepane-2-carboxylic acid?
The canonical SMILES for 1-[1-(3-chloro-4-fluorophenyl)ethyl]azepane-2-carboxylic acid is CC(c1ccc(F)c(Cl)c1)N1CCCCCC1C(=O)O.
What is the InChIKey of 1-[1-(3-chloro-4-fluorophenyl)ethyl]azepane-2-carboxylic acid?
The InChIKey is YOCGXPHCJFATFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClFNO2/c1-10(11-6-7-13(17)12(16)9-11)18-8-4-2-3-5-14(18)15(19)20/h6-7,9-10,14H,2-5,8H2,1H3,(H,19,20).
What are the key properties of 1-[1-(3-chloro-4-fluorophenyl)ethyl]azepane-2-carboxylic acid?
1-[1-(3-chloro-4-fluorophenyl)ethyl]azepane-2-carboxylic acid has a molecular weight of 299.77 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chloro-4-fluorophenyl)ethyl]azepane-2-carboxylic acid is sourced from PubChem (CID 65069717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).