2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-4-methylcyclohexane-1-carboxylic acid

C13H20F3NO2 — CID 63068815

IUPAC2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(C(=O)O)C(N(CC(F)(F)F)C2CC2)C1
InChIInChI=1S/C13H20F3NO2/c1-8-2-5-10(12(18)19)11(6-8)17(9-3-4-9)7-13(14,15)16/h8-11H,2-7H2,1H3,(H,18,19)
InChIKeyWKIWHPORAWBNDA-UHFFFAOYSA-N
MW279.30 g/mol
LogP2.90
Rot. Bonds4

About 2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-4-methylcyclohexane-1-carboxylic acid

2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-4-methylcyclohexane-1-carboxylic acid (PubChem CID 63068815) has the molecular formula C13H20F3NO2 and a molecular weight of 279.30 g/mol. Its IUPAC name is 2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-4-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-4-methylcyclohexane-1-carboxylic acid
PubChem CID63068815
Molecular FormulaC13H20F3NO2
Molecular Weight279.30 g/mol
Exact Mass279.14
IUPAC Name2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(C(=O)O)C(N(CC(F)(F)F)C2CC2)C1
InChIInChI=1S/C13H20F3NO2/c1-8-2-5-10(12(18)19)11(6-8)17(9-3-4-9)7-13(14,15)16/h8-11H,2-7H2,1H3,(H,18,19)
InChIKeyWKIWHPORAWBNDA-UHFFFAOYSA-N
XLogP2.90
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-4-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-4-methylcyclohexane-1-carboxylic acid (CID 63068815) is 2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-4-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-4-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-4-methylcyclohexane-1-carboxylic acid is CC1CCC(C(=O)O)C(N(CC(F)(F)F)C2CC2)C1.
What is the InChIKey of 2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-4-methylcyclohexane-1-carboxylic acid?
The InChIKey is WKIWHPORAWBNDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NO2/c1-8-2-5-10(12(18)19)11(6-8)17(9-3-4-9)7-13(14,15)16/h8-11H,2-7H2,1H3,(H,18,19).
What are the key properties of 2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-4-methylcyclohexane-1-carboxylic acid?
2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-4-methylcyclohexane-1-carboxylic acid has a molecular weight of 279.30 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-4-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 63068815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).