4-[[(2R,3S)-2,3-dimethylcyclopropyl]carbamoyl]-3-(trifluoromethyl)benzoic acid

C14H14F3NO3 — CID 167862856

IUPAC4-[[(2R,3S)-2,3-dimethylcyclopropyl]carbamoyl]-3-(trifluoromethyl)benzoic acid
SMILESC[C@@H]1C(NC(=O)c2ccc(C(=O)O)cc2C(F)(F)F)[C@@H]1C
InChIInChI=1S/C14H14F3NO3/c1-6-7(2)11(6)18-12(19)9-4-3-8(13(20)21)5-10(9)14(15,16)17/h3-7,11H,1-2H3,(H,18,19)(H,20,21)/t6-,7+,11?
InChIKeyMRMUFBUEZSQFKH-NIAPBFKXSA-N
MW301.26 g/mol
LogP2.79
Rot. Bonds3

About 4-[[(2R,3S)-2,3-dimethylcyclopropyl]carbamoyl]-3-(trifluoromethyl)benzoic acid

4-[[(2R,3S)-2,3-dimethylcyclopropyl]carbamoyl]-3-(trifluoromethyl)benzoic acid (PubChem CID 167862856) has the molecular formula C14H14F3NO3 and a molecular weight of 301.26 g/mol. Its IUPAC name is 4-[[(2R,3S)-2,3-dimethylcyclopropyl]carbamoyl]-3-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-[[(2R,3S)-2,3-dimethylcyclopropyl]carbamoyl]-3-(trifluoromethyl)benzoic acid
PubChem CID167862856
Molecular FormulaC14H14F3NO3
Molecular Weight301.26 g/mol
Exact Mass301.09
IUPAC Name4-[[(2R,3S)-2,3-dimethylcyclopropyl]carbamoyl]-3-(trifluoromethyl)benzoic acid
SMILESC[C@@H]1C(NC(=O)c2ccc(C(=O)O)cc2C(F)(F)F)[C@@H]1C
InChIInChI=1S/C14H14F3NO3/c1-6-7(2)11(6)18-12(19)9-4-3-8(13(20)21)5-10(9)14(15,16)17/h3-7,11H,1-2H3,(H,18,19)(H,20,21)/t6-,7+,11?
InChIKeyMRMUFBUEZSQFKH-NIAPBFKXSA-N
XLogP2.79
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.26
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,3S)-2,3-dimethylcyclopropyl]carbamoyl]-3-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-[[(2R,3S)-2,3-dimethylcyclopropyl]carbamoyl]-3-(trifluoromethyl)benzoic acid (CID 167862856) is 4-[[(2R,3S)-2,3-dimethylcyclopropyl]carbamoyl]-3-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-[[(2R,3S)-2,3-dimethylcyclopropyl]carbamoyl]-3-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-[[(2R,3S)-2,3-dimethylcyclopropyl]carbamoyl]-3-(trifluoromethyl)benzoic acid is C[C@@H]1C(NC(=O)c2ccc(C(=O)O)cc2C(F)(F)F)[C@@H]1C.
What is the InChIKey of 4-[[(2R,3S)-2,3-dimethylcyclopropyl]carbamoyl]-3-(trifluoromethyl)benzoic acid?
The InChIKey is MRMUFBUEZSQFKH-NIAPBFKXSA-N. The full InChI is InChI=1S/C14H14F3NO3/c1-6-7(2)11(6)18-12(19)9-4-3-8(13(20)21)5-10(9)14(15,16)17/h3-7,11H,1-2H3,(H,18,19)(H,20,21)/t6-,7+,11?.
What are the key properties of 4-[[(2R,3S)-2,3-dimethylcyclopropyl]carbamoyl]-3-(trifluoromethyl)benzoic acid?
4-[[(2R,3S)-2,3-dimethylcyclopropyl]carbamoyl]-3-(trifluoromethyl)benzoic acid has a molecular weight of 301.26 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R,3S)-2,3-dimethylcyclopropyl]carbamoyl]-3-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 167862856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).