4-[[(1R,3R)-3-(trifluoromethyl)cyclohexyl]carbamoyl]benzoic acid

C15H16F3NO3 — CID 124702550

IUPAC4-[[(1R,3R)-3-(trifluoromethyl)cyclohexyl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)N[C@@H]2CCC[C@@H](C(F)(F)F)C2)cc1
InChIInChI=1S/C15H16F3NO3/c16-15(17,18)11-2-1-3-12(8-11)19-13(20)9-4-6-10(7-5-9)14(21)22/h4-7,11-12H,1-3,8H2,(H,19,20)(H,21,22)/t11-,12-/m1/s1
InChIKeyXBZVKLBCFBQACP-VXGBXAGGSA-N
MW315.29 g/mol
LogP3.24
Rot. Bonds3

About 4-[[(1R,3R)-3-(trifluoromethyl)cyclohexyl]carbamoyl]benzoic acid

4-[[(1R,3R)-3-(trifluoromethyl)cyclohexyl]carbamoyl]benzoic acid (PubChem CID 124702550) has the molecular formula C15H16F3NO3 and a molecular weight of 315.29 g/mol. Its IUPAC name is 4-[[(1R,3R)-3-(trifluoromethyl)cyclohexyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name4-[[(1R,3R)-3-(trifluoromethyl)cyclohexyl]carbamoyl]benzoic acid
PubChem CID124702550
Molecular FormulaC15H16F3NO3
Molecular Weight315.29 g/mol
Exact Mass315.11
IUPAC Name4-[[(1R,3R)-3-(trifluoromethyl)cyclohexyl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)N[C@@H]2CCC[C@@H](C(F)(F)F)C2)cc1
InChIInChI=1S/C15H16F3NO3/c16-15(17,18)11-2-1-3-12(8-11)19-13(20)9-4-6-10(7-5-9)14(21)22/h4-7,11-12H,1-3,8H2,(H,19,20)(H,21,22)/t11-,12-/m1/s1
InChIKeyXBZVKLBCFBQACP-VXGBXAGGSA-N
XLogP3.24
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,3R)-3-(trifluoromethyl)cyclohexyl]carbamoyl]benzoic acid?
The IUPAC name of 4-[[(1R,3R)-3-(trifluoromethyl)cyclohexyl]carbamoyl]benzoic acid (CID 124702550) is 4-[[(1R,3R)-3-(trifluoromethyl)cyclohexyl]carbamoyl]benzoic acid.
What is the SMILES notation for 4-[[(1R,3R)-3-(trifluoromethyl)cyclohexyl]carbamoyl]benzoic acid?
The canonical SMILES for 4-[[(1R,3R)-3-(trifluoromethyl)cyclohexyl]carbamoyl]benzoic acid is O=C(O)c1ccc(C(=O)N[C@@H]2CCC[C@@H](C(F)(F)F)C2)cc1.
What is the InChIKey of 4-[[(1R,3R)-3-(trifluoromethyl)cyclohexyl]carbamoyl]benzoic acid?
The InChIKey is XBZVKLBCFBQACP-VXGBXAGGSA-N. The full InChI is InChI=1S/C15H16F3NO3/c16-15(17,18)11-2-1-3-12(8-11)19-13(20)9-4-6-10(7-5-9)14(21)22/h4-7,11-12H,1-3,8H2,(H,19,20)(H,21,22)/t11-,12-/m1/s1.
What are the key properties of 4-[[(1R,3R)-3-(trifluoromethyl)cyclohexyl]carbamoyl]benzoic acid?
4-[[(1R,3R)-3-(trifluoromethyl)cyclohexyl]carbamoyl]benzoic acid has a molecular weight of 315.29 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 4-[[(1R,3R)-3-(trifluoromethyl)cyclohexyl]carbamoyl]benzoic acid is sourced from PubChem (CID 124702550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).