1-[(5-chloro-2-fluorobenzoyl)amino]-2-methylcyclohexane-1-carboxylic acid

C15H17ClFNO3 — CID 61295226

IUPAC1-[(5-chloro-2-fluorobenzoyl)amino]-2-methylcyclohexane-1-carboxylic acid
SMILESCC1CCCCC1(NC(=O)c1cc(Cl)ccc1F)C(=O)O
InChIInChI=1S/C15H17ClFNO3/c1-9-4-2-3-7-15(9,14(20)21)18-13(19)11-8-10(16)5-6-12(11)17/h5-6,8-9H,2-4,7H2,1H3,(H,18,19)(H,20,21)
InChIKeyFAYHJYGRUQYFTB-UHFFFAOYSA-N
MW313.76 g/mol
LogP3.24
Rot. Bonds3

About 1-[(5-chloro-2-fluorobenzoyl)amino]-2-methylcyclohexane-1-carboxylic acid

1-[(5-chloro-2-fluorobenzoyl)amino]-2-methylcyclohexane-1-carboxylic acid (PubChem CID 61295226) has the molecular formula C15H17ClFNO3 and a molecular weight of 313.76 g/mol. Its IUPAC name is 1-[(5-chloro-2-fluorobenzoyl)amino]-2-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(5-chloro-2-fluorobenzoyl)amino]-2-methylcyclohexane-1-carboxylic acid
PubChem CID61295226
Molecular FormulaC15H17ClFNO3
Molecular Weight313.76 g/mol
Exact Mass313.09
IUPAC Name1-[(5-chloro-2-fluorobenzoyl)amino]-2-methylcyclohexane-1-carboxylic acid
SMILESCC1CCCCC1(NC(=O)c1cc(Cl)ccc1F)C(=O)O
InChIInChI=1S/C15H17ClFNO3/c1-9-4-2-3-7-15(9,14(20)21)18-13(19)11-8-10(16)5-6-12(11)17/h5-6,8-9H,2-4,7H2,1H3,(H,18,19)(H,20,21)
InChIKeyFAYHJYGRUQYFTB-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

1-[(4-chloro-3-fluorobenzoyl)amino]-2-methylcyclohexane-1-carboxylic acid
CID 107997812
1-[(3-chloropyridine-4-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid
CID 66463581
1-[(4-iodobenzoyl)amino]-2-methylcyclohexane-1-carboxylic acid
CID 61294307
1-[(4-hydroxybenzoyl)amino]-2-methylcyclohexane-1-carboxylic acid
CID 61293759
1-(4-chloroanilino)-2-methylcyclohexane-1-carboxylic acid
CID 60994323
2-methyl-1-[(4-methylsulfanylbenzoyl)amino]cyclohexane-1-carboxylic acid
CID 61293398
1-[(2-bromofuran-3-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid
CID 106850974
2-methyl-1-[(5-methyl-1,2-oxazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 61295040
1-[(5-chloro-2-fluorobenzoyl)amino]-3-methoxycyclobutane-1-carboxylic acid
CID 146142387
1-[(4-fluorophenyl)carbamoylamino]-2-methylcyclohexane-1-carboxylic acid
CID 61293031
1-acetamido-2-methylcyclohexane-1-carboxylic acid
CID 61292640
1-[(5-iodothiophene-3-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid
CID 79686107

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-fluorobenzoyl)amino]-2-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(5-chloro-2-fluorobenzoyl)amino]-2-methylcyclohexane-1-carboxylic acid (CID 61295226) is 1-[(5-chloro-2-fluorobenzoyl)amino]-2-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(5-chloro-2-fluorobenzoyl)amino]-2-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(5-chloro-2-fluorobenzoyl)amino]-2-methylcyclohexane-1-carboxylic acid is CC1CCCCC1(NC(=O)c1cc(Cl)ccc1F)C(=O)O.
What is the InChIKey of 1-[(5-chloro-2-fluorobenzoyl)amino]-2-methylcyclohexane-1-carboxylic acid?
The InChIKey is FAYHJYGRUQYFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFNO3/c1-9-4-2-3-7-15(9,14(20)21)18-13(19)11-8-10(16)5-6-12(11)17/h5-6,8-9H,2-4,7H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 1-[(5-chloro-2-fluorobenzoyl)amino]-2-methylcyclohexane-1-carboxylic acid?
1-[(5-chloro-2-fluorobenzoyl)amino]-2-methylcyclohexane-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 1-[(5-chloro-2-fluorobenzoyl)amino]-2-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 61295226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).