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

C15H16F4N2O3 — CID 122079192

IUPAC4-[[4-fluoro-2-(trifluoromethyl)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(Nc1ccc(F)cc1C(F)(F)F)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C15H16F4N2O3/c16-9-3-6-12(11(7-9)15(17,18)19)21-14(24)20-10-4-1-8(2-5-10)13(22)23/h3,6-8,10H,1-2,4-5H2,(H,22,23)(H2,20,21,24)
InChIKeyPCVHRQQDQIXSRD-UHFFFAOYSA-N
MW348.30 g/mol
LogP3.61
Rot. Bonds3

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

4-[[4-fluoro-2-(trifluoromethyl)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 122079192) has the molecular formula C15H16F4N2O3 and a molecular weight of 348.30 g/mol. Its IUPAC name is 4-[[4-fluoro-2-(trifluoromethyl)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-fluoro-2-(trifluoromethyl)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID122079192
Molecular FormulaC15H16F4N2O3
Molecular Weight348.30 g/mol
Exact Mass348.11
IUPAC Name4-[[4-fluoro-2-(trifluoromethyl)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(Nc1ccc(F)cc1C(F)(F)F)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C15H16F4N2O3/c16-9-3-6-12(11(7-9)15(17,18)19)21-14(24)20-10-4-1-8(2-5-10)13(22)23/h3,6-8,10H,1-2,4-5H2,(H,22,23)(H2,20,21,24)
InChIKeyPCVHRQQDQIXSRD-UHFFFAOYSA-N
XLogP3.61
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.30
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(2,5-difluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 61182622
4-[[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122075338
cis-(1R,3S)-3-[(2-cyano-4-fluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 106319928
1-cyclopropyl-3-[4-ethoxy-2-(trifluoromethyl)phenyl]urea
CID 47420595
4-[(2,3-difluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 61209411
4-[[4-fluoro-2-(trifluoromethyl)phenyl]carbamoylamino]benzoic acid
CID 68919039
4-[(4-fluorophenyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 61190166
3-[(2,5-difluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 63043354
4-[(6-fluoro-3,4-dihydro-2H-chromen-3-yl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122014602
cis-(1R,3S)-3-[(5-chloro-2-fluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 106319305
4-[(3-chloro-5-fluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 107368708
4-[(4-bromo-2-chloro-5-fluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122092526

Frequently Asked Questions

What is the IUPAC name of 4-[[4-fluoro-2-(trifluoromethyl)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[4-fluoro-2-(trifluoromethyl)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid (CID 122079192) is 4-[[4-fluoro-2-(trifluoromethyl)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[4-fluoro-2-(trifluoromethyl)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[4-fluoro-2-(trifluoromethyl)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid is O=C(Nc1ccc(F)cc1C(F)(F)F)NC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[4-fluoro-2-(trifluoromethyl)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is PCVHRQQDQIXSRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F4N2O3/c16-9-3-6-12(11(7-9)15(17,18)19)21-14(24)20-10-4-1-8(2-5-10)13(22)23/h3,6-8,10H,1-2,4-5H2,(H,22,23)(H2,20,21,24).
What are the key properties of 4-[[4-fluoro-2-(trifluoromethyl)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid?
4-[[4-fluoro-2-(trifluoromethyl)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 348.30 g/mol, XLogP of 3.61, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-fluoro-2-(trifluoromethyl)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122079192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).