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

C16H19F2NO3 — CID 162632420

IUPAC4-[3-(2,4-difluorophenyl)propanoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(CCc1ccc(F)cc1F)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C16H19F2NO3/c17-12-5-1-10(14(18)9-12)4-8-15(20)19-13-6-2-11(3-7-13)16(21)22/h1,5,9,11,13H,2-4,6-8H2,(H,19,20)(H,21,22)
InChIKeyIAYOCNNCYLLRQA-UHFFFAOYSA-N
MW311.33 g/mol
LogP2.66
Rot. Bonds5

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

4-[3-(2,4-difluorophenyl)propanoylamino]cyclohexane-1-carboxylic acid (PubChem CID 162632420) has the molecular formula C16H19F2NO3 and a molecular weight of 311.33 g/mol. Its IUPAC name is 4-[3-(2,4-difluorophenyl)propanoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-(2,4-difluorophenyl)propanoylamino]cyclohexane-1-carboxylic acid
PubChem CID162632420
Molecular FormulaC16H19F2NO3
Molecular Weight311.33 g/mol
Exact Mass311.13
IUPAC Name4-[3-(2,4-difluorophenyl)propanoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(CCc1ccc(F)cc1F)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C16H19F2NO3/c17-12-5-1-10(14(18)9-12)4-8-15(20)19-13-6-2-11(3-7-13)16(21)22/h1,5,9,11,13H,2-4,6-8H2,(H,19,20)(H,21,22)
InChIKeyIAYOCNNCYLLRQA-UHFFFAOYSA-N
XLogP2.66
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[2-(3-fluorophenyl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 60808861
trans-(1S,3S)-3-[3-(4-fluorophenyl)propanoylamino]cyclopentane-1-carboxylic acid
CID 97318343
cis-(1R,3S)-3-[3-(2,3-difluorophenyl)propanoylamino]cyclopentane-1-carboxylic acid
CID 120678802
4-[3-(2,5-dimethoxyphenyl)propanoylamino]cyclohexane-1-carboxylic acid
CID 119230134
4-[3-(3-fluoro-4-methoxyphenyl)propanoylamino]cyclohexane-1-carboxylic acid
CID 119229751
cis-(1S,3R)-3-[4-(2,4-difluorophenoxy)butanoylamino]cyclopentane-1-carboxylic acid
CID 120675535
3-(2,4-difluorophenyl)-N-(1-pyrazin-2-ylpiperidin-3-yl)propanamide
CID 90648731
N-(3-aminocyclopentyl)-3-(2,5-difluorophenyl)propanamide
CID 115272912
4-[3-[5-(2-fluorophenyl)furan-2-yl]propanoylamino]cyclohexane-1-carboxylic acid
CID 119229769
cis-(1S,3R)-3-[[2-(2,4-difluorophenoxy)acetyl]amino]cyclopentane-1-carboxylic acid
CID 120675579
N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-(2-fluorophenyl)propanamide
CID 110819444
4-[(2,5-difluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 61182622

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,4-difluorophenyl)propanoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[3-(2,4-difluorophenyl)propanoylamino]cyclohexane-1-carboxylic acid (CID 162632420) is 4-[3-(2,4-difluorophenyl)propanoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[3-(2,4-difluorophenyl)propanoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[3-(2,4-difluorophenyl)propanoylamino]cyclohexane-1-carboxylic acid is O=C(CCc1ccc(F)cc1F)NC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[3-(2,4-difluorophenyl)propanoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is IAYOCNNCYLLRQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2NO3/c17-12-5-1-10(14(18)9-12)4-8-15(20)19-13-6-2-11(3-7-13)16(21)22/h1,5,9,11,13H,2-4,6-8H2,(H,19,20)(H,21,22).
What are the key properties of 4-[3-(2,4-difluorophenyl)propanoylamino]cyclohexane-1-carboxylic acid?
4-[3-(2,4-difluorophenyl)propanoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 311.33 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,4-difluorophenyl)propanoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 162632420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).