3-[(2,4-difluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid

C15H17F2NO3 — CID 63783171

IUPAC3-[(2,4-difluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCC(C(=O)NCc2ccc(F)cc2F)C1
InChIInChI=1S/C15H17F2NO3/c16-12-5-4-11(13(17)7-12)8-18-14(19)9-2-1-3-10(6-9)15(20)21/h4-5,7,9-10H,1-3,6,8H2,(H,18,19)(H,20,21)
InChIKeyKVJSYIYYTXYJOF-UHFFFAOYSA-N
MW297.30 g/mol
LogP2.47
Rot. Bonds4

About 3-[(2,4-difluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid

3-[(2,4-difluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 63783171) has the molecular formula C15H17F2NO3 and a molecular weight of 297.30 g/mol. Its IUPAC name is 3-[(2,4-difluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(2,4-difluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
PubChem CID63783171
Molecular FormulaC15H17F2NO3
Molecular Weight297.30 g/mol
Exact Mass297.12
IUPAC Name3-[(2,4-difluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCC(C(=O)NCc2ccc(F)cc2F)C1
InChIInChI=1S/C15H17F2NO3/c16-12-5-4-11(13(17)7-12)8-18-14(19)9-2-1-3-10(6-9)15(20)21/h4-5,7,9-10H,1-3,6,8H2,(H,18,19)(H,20,21)
InChIKeyKVJSYIYYTXYJOF-UHFFFAOYSA-N
XLogP2.47
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.30
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2,5-difluorophenyl)methylcarbamoyl]cyclopentane-1-carboxylic acid
CID 103550760
cis-(1S,3R)-3-[(3-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 124552932
3-amino-N-[(2,4-difluorophenyl)methyl]cyclobutane-1-carboxamide
CID 115161523
2-amino-N-[(2,4-difluorophenyl)methyl]cyclopropane-1-carboxamide
CID 82237556
cis-(1R,3S)-N-[(2-chloro-4-fluorophenyl)methyl]-3-hydroxycyclohexane-1-carboxamide
CID 133268532
2-[(2,5-difluorophenyl)methylcarbamoyl]cyclopentane-1-carboxylic acid
CID 103978789
3-[2-(4-fluorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 63790115
N-[(2,4-difluorophenyl)methyl]pyrrolidine-2-carboxamide
CID 60737551
(2,4-difluorophenyl)methylcarbamic acid
CID 23207286
cis-(1R,2S)-2-[(2,5-difluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 129379157
trans-(1S,3S)-3-[2-(2-fluorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 124552893
cis-(1S,3R)-3-[2-(2-fluorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 124552892

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-difluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[(2,4-difluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid (CID 63783171) is 3-[(2,4-difluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[(2,4-difluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[(2,4-difluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCCC(C(=O)NCc2ccc(F)cc2F)C1.
What is the InChIKey of 3-[(2,4-difluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is KVJSYIYYTXYJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2NO3/c16-12-5-4-11(13(17)7-12)8-18-14(19)9-2-1-3-10(6-9)15(20)21/h4-5,7,9-10H,1-3,6,8H2,(H,18,19)(H,20,21).
What are the key properties of 3-[(2,4-difluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid?
3-[(2,4-difluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 297.30 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-difluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 63783171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).