1-pyrrolidin-1-yl-4-(trifluoromethyl)cyclohexane-1-carboxylic acid

C12H18F3NO2 — CID 64756737

IUPAC1-pyrrolidin-1-yl-4-(trifluoromethyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(N2CCCC2)CCC(C(F)(F)F)CC1
InChIInChI=1S/C12H18F3NO2/c13-12(14,15)9-3-5-11(6-4-9,10(17)18)16-7-1-2-8-16/h9H,1-8H2,(H,17,18)
InChIKeyDFGNELQHGANZKF-UHFFFAOYSA-N
MW265.27 g/mol
LogP2.66
Rot. Bonds2

About 1-pyrrolidin-1-yl-4-(trifluoromethyl)cyclohexane-1-carboxylic acid

1-pyrrolidin-1-yl-4-(trifluoromethyl)cyclohexane-1-carboxylic acid (PubChem CID 64756737) has the molecular formula C12H18F3NO2 and a molecular weight of 265.27 g/mol. Its IUPAC name is 1-pyrrolidin-1-yl-4-(trifluoromethyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-pyrrolidin-1-yl-4-(trifluoromethyl)cyclohexane-1-carboxylic acid
PubChem CID64756737
Molecular FormulaC12H18F3NO2
Molecular Weight265.27 g/mol
Exact Mass265.13
IUPAC Name1-pyrrolidin-1-yl-4-(trifluoromethyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(N2CCCC2)CCC(C(F)(F)F)CC1
InChIInChI=1S/C12H18F3NO2/c13-12(14,15)9-3-5-11(6-4-9,10(17)18)16-7-1-2-8-16/h9H,1-8H2,(H,17,18)
InChIKeyDFGNELQHGANZKF-UHFFFAOYSA-N
XLogP2.66
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-pyrrolidin-1-yl-4-(trifluoromethyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-pyrrolidin-1-yl-4-(trifluoromethyl)cyclohexane-1-carboxylic acid (CID 64756737) is 1-pyrrolidin-1-yl-4-(trifluoromethyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-pyrrolidin-1-yl-4-(trifluoromethyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-pyrrolidin-1-yl-4-(trifluoromethyl)cyclohexane-1-carboxylic acid is O=C(O)C1(N2CCCC2)CCC(C(F)(F)F)CC1.
What is the InChIKey of 1-pyrrolidin-1-yl-4-(trifluoromethyl)cyclohexane-1-carboxylic acid?
The InChIKey is DFGNELQHGANZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO2/c13-12(14,15)9-3-5-11(6-4-9,10(17)18)16-7-1-2-8-16/h9H,1-8H2,(H,17,18).
What are the key properties of 1-pyrrolidin-1-yl-4-(trifluoromethyl)cyclohexane-1-carboxylic acid?
1-pyrrolidin-1-yl-4-(trifluoromethyl)cyclohexane-1-carboxylic acid has a molecular weight of 265.27 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrrolidin-1-yl-4-(trifluoromethyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 64756737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).