2-[[1-[2-(difluoromethoxy)phenyl]-2,2,2-trifluoroethyl]carbamoyl]cyclopropane-1-carboxylic acid

C14H12F5NO4 — CID 120552789

IUPAC2-[[1-[2-(difluoromethoxy)phenyl]-2,2,2-trifluoroethyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1CC1C(=O)NC(c1ccccc1OC(F)F)C(F)(F)F
InChIInChI=1S/C14H12F5NO4/c15-13(16)24-9-4-2-1-3-6(9)10(14(17,18)19)20-11(21)7-5-8(7)12(22)23/h1-4,7-8,10,13H,5H2,(H,20,21)(H,22,23)
InChIKeyURCCXVFOMGOPLE-UHFFFAOYSA-N
MW353.24 g/mol
LogP2.73
Rot. Bonds6

About 2-[[1-[2-(difluoromethoxy)phenyl]-2,2,2-trifluoroethyl]carbamoyl]cyclopropane-1-carboxylic acid

2-[[1-[2-(difluoromethoxy)phenyl]-2,2,2-trifluoroethyl]carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 120552789) has the molecular formula C14H12F5NO4 and a molecular weight of 353.24 g/mol. Its IUPAC name is 2-[[1-[2-(difluoromethoxy)phenyl]-2,2,2-trifluoroethyl]carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[1-[2-(difluoromethoxy)phenyl]-2,2,2-trifluoroethyl]carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID120552789
Molecular FormulaC14H12F5NO4
Molecular Weight353.24 g/mol
Exact Mass353.07
IUPAC Name2-[[1-[2-(difluoromethoxy)phenyl]-2,2,2-trifluoroethyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1CC1C(=O)NC(c1ccccc1OC(F)F)C(F)(F)F
InChIInChI=1S/C14H12F5NO4/c15-13(16)24-9-4-2-1-3-6(9)10(14(17,18)19)20-11(21)7-5-8(7)12(22)23/h1-4,7-8,10,13H,5H2,(H,20,21)(H,22,23)
InChIKeyURCCXVFOMGOPLE-UHFFFAOYSA-N
XLogP2.73
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.24
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 119186037
N-[1-[2-(difluoromethoxy)phenyl]-2,2,2-trifluoroethyl]-2-(methylamino)acetamide;hydrochloride
CID 120705858
4-[1-[2-(difluoromethoxy)phenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120674056
cis-(1S,2R)-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 40535923
1-[1-[2-(difluoromethoxy)phenyl]ethyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79376828
(3S,4S)-1-[2-(difluoromethoxy)benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950950
2-[[2-(2-fluorophenoxy)-1-phenylethyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 119181692
2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]cyclopropane-1-carboxylic acid
CID 114010079
1-[1-[2-(difluoromethoxy)phenyl]ethyl]azetidine-3-carboxylic acid
CID 65072099
(2R)-N-[1-[2-(difluoromethoxy)phenyl]ethyl]piperidine-2-carboxamide
CID 103808923
2-anilino-2-[2-(difluoromethoxy)phenyl]acetic acid
CID 60992175
2-[1-[2-(difluoromethoxy)phenyl]ethyl-methylamino]-2-methylpropanoic acid
CID 65060590

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-(difluoromethoxy)phenyl]-2,2,2-trifluoroethyl]carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[[1-[2-(difluoromethoxy)phenyl]-2,2,2-trifluoroethyl]carbamoyl]cyclopropane-1-carboxylic acid (CID 120552789) is 2-[[1-[2-(difluoromethoxy)phenyl]-2,2,2-trifluoroethyl]carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[[1-[2-(difluoromethoxy)phenyl]-2,2,2-trifluoroethyl]carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[[1-[2-(difluoromethoxy)phenyl]-2,2,2-trifluoroethyl]carbamoyl]cyclopropane-1-carboxylic acid is O=C(O)C1CC1C(=O)NC(c1ccccc1OC(F)F)C(F)(F)F.
What is the InChIKey of 2-[[1-[2-(difluoromethoxy)phenyl]-2,2,2-trifluoroethyl]carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is URCCXVFOMGOPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F5NO4/c15-13(16)24-9-4-2-1-3-6(9)10(14(17,18)19)20-11(21)7-5-8(7)12(22)23/h1-4,7-8,10,13H,5H2,(H,20,21)(H,22,23).
What are the key properties of 2-[[1-[2-(difluoromethoxy)phenyl]-2,2,2-trifluoroethyl]carbamoyl]cyclopropane-1-carboxylic acid?
2-[[1-[2-(difluoromethoxy)phenyl]-2,2,2-trifluoroethyl]carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 353.24 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-(difluoromethoxy)phenyl]-2,2,2-trifluoroethyl]carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 120552789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).