2-[pentan-3-yl(2,2,2-trifluoroethyl)carbamoyl]cyclopropane-1-carboxylic acid

C12H18F3NO3 — CID 54875332

IUPAC2-[pentan-3-yl(2,2,2-trifluoroethyl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESCCC(CC)N(CC(F)(F)F)C(=O)C1CC1C(=O)O
InChIInChI=1S/C12H18F3NO3/c1-3-7(4-2)16(6-12(13,14)15)10(17)8-5-9(8)11(18)19/h7-9H,3-6H2,1-2H3,(H,18,19)
InChIKeyXWAFBGFDOPRZHJ-UHFFFAOYSA-N
MW281.27 g/mol
LogP2.29
Rot. Bonds6

About 2-[pentan-3-yl(2,2,2-trifluoroethyl)carbamoyl]cyclopropane-1-carboxylic acid

2-[pentan-3-yl(2,2,2-trifluoroethyl)carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 54875332) has the molecular formula C12H18F3NO3 and a molecular weight of 281.27 g/mol. Its IUPAC name is 2-[pentan-3-yl(2,2,2-trifluoroethyl)carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[pentan-3-yl(2,2,2-trifluoroethyl)carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID54875332
Molecular FormulaC12H18F3NO3
Molecular Weight281.27 g/mol
Exact Mass281.12
IUPAC Name2-[pentan-3-yl(2,2,2-trifluoroethyl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESCCC(CC)N(CC(F)(F)F)C(=O)C1CC1C(=O)O
InChIInChI=1S/C12H18F3NO3/c1-3-7(4-2)16(6-12(13,14)15)10(17)8-5-9(8)11(18)19/h7-9H,3-6H2,1-2H3,(H,18,19)
InChIKeyXWAFBGFDOPRZHJ-UHFFFAOYSA-N
XLogP2.29
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[pentan-3-yl(2,2,2-trifluoroethyl)carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[pentan-3-yl(2,2,2-trifluoroethyl)carbamoyl]cyclopropane-1-carboxylic acid (CID 54875332) is 2-[pentan-3-yl(2,2,2-trifluoroethyl)carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[pentan-3-yl(2,2,2-trifluoroethyl)carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[pentan-3-yl(2,2,2-trifluoroethyl)carbamoyl]cyclopropane-1-carboxylic acid is CCC(CC)N(CC(F)(F)F)C(=O)C1CC1C(=O)O.
What is the InChIKey of 2-[pentan-3-yl(2,2,2-trifluoroethyl)carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is XWAFBGFDOPRZHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO3/c1-3-7(4-2)16(6-12(13,14)15)10(17)8-5-9(8)11(18)19/h7-9H,3-6H2,1-2H3,(H,18,19).
What are the key properties of 2-[pentan-3-yl(2,2,2-trifluoroethyl)carbamoyl]cyclopropane-1-carboxylic acid?
2-[pentan-3-yl(2,2,2-trifluoroethyl)carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 281.27 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[pentan-3-yl(2,2,2-trifluoroethyl)carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 54875332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).