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

C13H20F3NO2 — CID 64756739

IUPAC1-piperidin-1-yl-4-(trifluoromethyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(N2CCCCC2)CCC(C(F)(F)F)CC1
InChIInChI=1S/C13H20F3NO2/c14-13(15,16)10-4-6-12(7-5-10,11(18)19)17-8-2-1-3-9-17/h10H,1-9H2,(H,18,19)
InChIKeyMLRWVQQXPRHLTD-UHFFFAOYSA-N
MW279.30 g/mol
LogP3.05
Rot. Bonds2

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

1-piperidin-1-yl-4-(trifluoromethyl)cyclohexane-1-carboxylic acid (PubChem CID 64756739) has the molecular formula C13H20F3NO2 and a molecular weight of 279.30 g/mol. Its IUPAC name is 1-piperidin-1-yl-4-(trifluoromethyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-piperidin-1-yl-4-(trifluoromethyl)cyclohexane-1-carboxylic acid
PubChem CID64756739
Molecular FormulaC13H20F3NO2
Molecular Weight279.30 g/mol
Exact Mass279.14
IUPAC Name1-piperidin-1-yl-4-(trifluoromethyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(N2CCCCC2)CCC(C(F)(F)F)CC1
InChIInChI=1S/C13H20F3NO2/c14-13(15,16)10-4-6-12(7-5-10,11(18)19)17-8-2-1-3-9-17/h10H,1-9H2,(H,18,19)
InChIKeyMLRWVQQXPRHLTD-UHFFFAOYSA-N
XLogP3.05
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-piperidin-1-yl-4-(trifluoromethyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-piperidin-1-yl-4-(trifluoromethyl)cyclohexane-1-carboxylic acid (CID 64756739) is 1-piperidin-1-yl-4-(trifluoromethyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-piperidin-1-yl-4-(trifluoromethyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-piperidin-1-yl-4-(trifluoromethyl)cyclohexane-1-carboxylic acid is O=C(O)C1(N2CCCCC2)CCC(C(F)(F)F)CC1.
What is the InChIKey of 1-piperidin-1-yl-4-(trifluoromethyl)cyclohexane-1-carboxylic acid?
The InChIKey is MLRWVQQXPRHLTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NO2/c14-13(15,16)10-4-6-12(7-5-10,11(18)19)17-8-2-1-3-9-17/h10H,1-9H2,(H,18,19).
What are the key properties of 1-piperidin-1-yl-4-(trifluoromethyl)cyclohexane-1-carboxylic acid?
1-piperidin-1-yl-4-(trifluoromethyl)cyclohexane-1-carboxylic acid has a molecular weight of 279.30 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-piperidin-1-yl-4-(trifluoromethyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 64756739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).