1-[1-hydroxy-3-(trifluoromethyl)cyclohexyl]cyclobutane-1-carbonitrile

C12H16F3NO — CID 79133101

IUPAC1-[1-hydroxy-3-(trifluoromethyl)cyclohexyl]cyclobutane-1-carbonitrile
SMILESN#CC1(C2(O)CCCC(C(F)(F)F)C2)CCC1
InChIInChI=1S/C12H16F3NO/c13-12(14,15)9-3-1-6-11(17,7-9)10(8-16)4-2-5-10/h9,17H,1-7H2
InChIKeyTXUFEFICHSHBOO-UHFFFAOYSA-N
MW247.26 g/mol
LogP3.16
Rot. Bonds1

About 1-[1-hydroxy-3-(trifluoromethyl)cyclohexyl]cyclobutane-1-carbonitrile

1-[1-hydroxy-3-(trifluoromethyl)cyclohexyl]cyclobutane-1-carbonitrile (PubChem CID 79133101) has the molecular formula C12H16F3NO and a molecular weight of 247.26 g/mol. Its IUPAC name is 1-[1-hydroxy-3-(trifluoromethyl)cyclohexyl]cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-[1-hydroxy-3-(trifluoromethyl)cyclohexyl]cyclobutane-1-carbonitrile
PubChem CID79133101
Molecular FormulaC12H16F3NO
Molecular Weight247.26 g/mol
Exact Mass247.12
IUPAC Name1-[1-hydroxy-3-(trifluoromethyl)cyclohexyl]cyclobutane-1-carbonitrile
SMILESN#CC1(C2(O)CCCC(C(F)(F)F)C2)CCC1
InChIInChI=1S/C12H16F3NO/c13-12(14,15)9-3-1-6-11(17,7-9)10(8-16)4-2-5-10/h9,17H,1-7H2
InChIKeyTXUFEFICHSHBOO-UHFFFAOYSA-N
XLogP3.16
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-hydroxy-3-(trifluoromethyl)cyclohexyl]cyclobutane-1-carbonitrile?
The IUPAC name of 1-[1-hydroxy-3-(trifluoromethyl)cyclohexyl]cyclobutane-1-carbonitrile (CID 79133101) is 1-[1-hydroxy-3-(trifluoromethyl)cyclohexyl]cyclobutane-1-carbonitrile.
What is the SMILES notation for 1-[1-hydroxy-3-(trifluoromethyl)cyclohexyl]cyclobutane-1-carbonitrile?
The canonical SMILES for 1-[1-hydroxy-3-(trifluoromethyl)cyclohexyl]cyclobutane-1-carbonitrile is N#CC1(C2(O)CCCC(C(F)(F)F)C2)CCC1.
What is the InChIKey of 1-[1-hydroxy-3-(trifluoromethyl)cyclohexyl]cyclobutane-1-carbonitrile?
The InChIKey is TXUFEFICHSHBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO/c13-12(14,15)9-3-1-6-11(17,7-9)10(8-16)4-2-5-10/h9,17H,1-7H2.
What are the key properties of 1-[1-hydroxy-3-(trifluoromethyl)cyclohexyl]cyclobutane-1-carbonitrile?
1-[1-hydroxy-3-(trifluoromethyl)cyclohexyl]cyclobutane-1-carbonitrile has a molecular weight of 247.26 g/mol, XLogP of 3.16, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-hydroxy-3-(trifluoromethyl)cyclohexyl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 79133101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).