1-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid

C15H15F4NO3 — CID 172618064

IUPAC1-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(C(=O)Nc2ccc(C(F)(F)F)cc2F)CCCCC1
InChIInChI=1S/C15H15F4NO3/c16-10-8-9(15(17,18)19)4-5-11(10)20-12(21)14(13(22)23)6-2-1-3-7-14/h4-5,8H,1-3,6-7H2,(H,20,21)(H,22,23)
InChIKeyDHPHQYSPPCSGRG-UHFFFAOYSA-N
MW333.28 g/mol
LogP3.82
Rot. Bonds3

About 1-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid

1-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 172618064) has the molecular formula C15H15F4NO3 and a molecular weight of 333.28 g/mol. Its IUPAC name is 1-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID172618064
Molecular FormulaC15H15F4NO3
Molecular Weight333.28 g/mol
Exact Mass333.10
IUPAC Name1-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(C(=O)Nc2ccc(C(F)(F)F)cc2F)CCCCC1
InChIInChI=1S/C15H15F4NO3/c16-10-8-9(15(17,18)19)4-5-11(10)20-12(21)14(13(22)23)6-2-1-3-7-14/h4-5,8H,1-3,6-7H2,(H,20,21)(H,22,23)
InChIKeyDHPHQYSPPCSGRG-UHFFFAOYSA-N
XLogP3.82
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.28
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-[(5-chloro-2-fluoro-4-hydroxyphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 154871885
4-[(2,4-difluorophenyl)carbamoyl]oxane-4-carboxylic acid
CID 154865208
1-[(4-fluoro-2-iodophenyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 79766775
1-[(2,3-difluorophenyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 62095401
1-cyano-N-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopentane-1-carboxamide
CID 63037709
1-methyl-N-[2-sulfanyl-5-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide
CID 173043060
1-[(4-bromo-2,5-difluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 107615292
1-[(2-chloro-5-fluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 103552439
1-[(2-bromo-4-fluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62095716
N-[2-chloro-4-(trifluoromethyl)phenyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
CID 80598660
1-[(3-fluoro-4-methylphenyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 62096062
1-carbamothioyl-N-(4-chloro-2-fluorophenyl)cyclobutane-1-carboxamide
CID 80589467

Frequently Asked Questions

What is the IUPAC name of 1-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid (CID 172618064) is 1-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid is O=C(O)C1(C(=O)Nc2ccc(C(F)(F)F)cc2F)CCCCC1.
What is the InChIKey of 1-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is DHPHQYSPPCSGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F4NO3/c16-10-8-9(15(17,18)19)4-5-11(10)20-12(21)14(13(22)23)6-2-1-3-7-14/h4-5,8H,1-3,6-7H2,(H,20,21)(H,22,23).
What are the key properties of 1-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
1-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 333.28 g/mol, XLogP of 3.82, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 172618064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).