2-[(3-chloro-4-fluorobenzoyl)amino]cycloheptane-1-carboxylic acid

C15H17ClFNO3 — CID 82872618

IUPAC2-[(3-chloro-4-fluorobenzoyl)amino]cycloheptane-1-carboxylic acid
SMILESO=C(NC1CCCCCC1C(=O)O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C15H17ClFNO3/c16-11-8-9(6-7-12(11)17)14(19)18-13-5-3-1-2-4-10(13)15(20)21/h6-8,10,13H,1-5H2,(H,18,19)(H,20,21)
InChIKeyVBKUWHDEADJJNJ-UHFFFAOYSA-N
MW313.76 g/mol
LogP3.24
Rot. Bonds3

About 2-[(3-chloro-4-fluorobenzoyl)amino]cycloheptane-1-carboxylic acid

2-[(3-chloro-4-fluorobenzoyl)amino]cycloheptane-1-carboxylic acid (PubChem CID 82872618) has the molecular formula C15H17ClFNO3 and a molecular weight of 313.76 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorobenzoyl)amino]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorobenzoyl)amino]cycloheptane-1-carboxylic acid
PubChem CID82872618
Molecular FormulaC15H17ClFNO3
Molecular Weight313.76 g/mol
Exact Mass313.09
IUPAC Name2-[(3-chloro-4-fluorobenzoyl)amino]cycloheptane-1-carboxylic acid
SMILESO=C(NC1CCCCCC1C(=O)O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C15H17ClFNO3/c16-11-8-9(6-7-12(11)17)14(19)18-13-5-3-1-2-4-10(13)15(20)21/h6-8,10,13H,1-5H2,(H,18,19)(H,20,21)
InChIKeyVBKUWHDEADJJNJ-UHFFFAOYSA-N
XLogP3.24
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.76
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1R,2R)-2-carbamoylcyclohexyl]-3-chloro-4-fluorobenzamide
CID 124601145
N-(2-carbamoylcyclohexyl)-3-chloro-4-fluorobenzamide
CID 122147253
2-[(3-chloro-4-methylbenzoyl)amino]cyclopentane-1-carboxylic acid
CID 64815140
2-[(3-bromo-4-chlorobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 114025733
trans-(1S,2S)-2-[(4-fluoro-3-methoxybenzoyl)amino]cyclopentane-1-carboxylic acid
CID 124572084
2-[(3-bromo-5-chlorobenzoyl)amino]cycloheptane-1-carboxylic acid
CID 107938194
N-(2-carbamothioylcyclopentyl)-4-chloro-3-fluorobenzamide
CID 107987795
2-[(3-fluoro-4-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 64813719
4-chloro-N-[(1R,2R)-2-hydroxycyclohexyl]benzamide
CID 40617766
2-[(2-bromo-5-chlorobenzoyl)amino]cyclohexane-1-carboxylic acid
CID 103925625
4-[(3-chloro-4-fluorobenzoyl)amino]cyclopent-2-ene-1-carboxylic acid
CID 82875478
N-[(1R,2R)-2-aminocyclohexyl]-4-chloro-3-fluorobenzamide
CID 114024825

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-fluorobenzoyl)amino]cycloheptane-1-carboxylic acid?
The IUPAC name of 2-[(3-chloro-4-fluorobenzoyl)amino]cycloheptane-1-carboxylic acid (CID 82872618) is 2-[(3-chloro-4-fluorobenzoyl)amino]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 2-[(3-chloro-4-fluorobenzoyl)amino]cycloheptane-1-carboxylic acid?
The canonical SMILES for 2-[(3-chloro-4-fluorobenzoyl)amino]cycloheptane-1-carboxylic acid is O=C(NC1CCCCCC1C(=O)O)c1ccc(F)c(Cl)c1.
What is the InChIKey of 2-[(3-chloro-4-fluorobenzoyl)amino]cycloheptane-1-carboxylic acid?
The InChIKey is VBKUWHDEADJJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFNO3/c16-11-8-9(6-7-12(11)17)14(19)18-13-5-3-1-2-4-10(13)15(20)21/h6-8,10,13H,1-5H2,(H,18,19)(H,20,21).
What are the key properties of 2-[(3-chloro-4-fluorobenzoyl)amino]cycloheptane-1-carboxylic acid?
2-[(3-chloro-4-fluorobenzoyl)amino]cycloheptane-1-carboxylic acid has a molecular weight of 313.76 g/mol, XLogP of 3.24, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-fluorobenzoyl)amino]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 82872618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).