1-(6,6,6-trifluoro-2-hydroxyhexan-2-yl)cyclopentane-1-carbonitrile

C12H18F3NO — CID 116536364

IUPAC1-(6,6,6-trifluoro-2-hydroxyhexan-2-yl)cyclopentane-1-carbonitrile
SMILESCC(O)(CCCC(F)(F)F)C1(C#N)CCCC1
InChIInChI=1S/C12H18F3NO/c1-10(17,5-4-8-12(13,14)15)11(9-16)6-2-3-7-11/h17H,2-8H2,1H3
InChIKeyQATSNMYETDGMIP-UHFFFAOYSA-N
MW249.28 g/mol
LogP3.55
Rot. Bonds4

About 1-(6,6,6-trifluoro-2-hydroxyhexan-2-yl)cyclopentane-1-carbonitrile

1-(6,6,6-trifluoro-2-hydroxyhexan-2-yl)cyclopentane-1-carbonitrile (PubChem CID 116536364) has the molecular formula C12H18F3NO and a molecular weight of 249.28 g/mol. Its IUPAC name is 1-(6,6,6-trifluoro-2-hydroxyhexan-2-yl)cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name1-(6,6,6-trifluoro-2-hydroxyhexan-2-yl)cyclopentane-1-carbonitrile
PubChem CID116536364
Molecular FormulaC12H18F3NO
Molecular Weight249.28 g/mol
Exact Mass249.13
IUPAC Name1-(6,6,6-trifluoro-2-hydroxyhexan-2-yl)cyclopentane-1-carbonitrile
SMILESCC(O)(CCCC(F)(F)F)C1(C#N)CCCC1
InChIInChI=1S/C12H18F3NO/c1-10(17,5-4-8-12(13,14)15)11(9-16)6-2-3-7-11/h17H,2-8H2,1H3
InChIKeyQATSNMYETDGMIP-UHFFFAOYSA-N
XLogP3.55
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(6,6,6-trifluoro-2-hydroxyhexan-2-yl)cyclopentane-1-carbonitrile?
The IUPAC name of 1-(6,6,6-trifluoro-2-hydroxyhexan-2-yl)cyclopentane-1-carbonitrile (CID 116536364) is 1-(6,6,6-trifluoro-2-hydroxyhexan-2-yl)cyclopentane-1-carbonitrile.
What is the SMILES notation for 1-(6,6,6-trifluoro-2-hydroxyhexan-2-yl)cyclopentane-1-carbonitrile?
The canonical SMILES for 1-(6,6,6-trifluoro-2-hydroxyhexan-2-yl)cyclopentane-1-carbonitrile is CC(O)(CCCC(F)(F)F)C1(C#N)CCCC1.
What is the InChIKey of 1-(6,6,6-trifluoro-2-hydroxyhexan-2-yl)cyclopentane-1-carbonitrile?
The InChIKey is QATSNMYETDGMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO/c1-10(17,5-4-8-12(13,14)15)11(9-16)6-2-3-7-11/h17H,2-8H2,1H3.
What are the key properties of 1-(6,6,6-trifluoro-2-hydroxyhexan-2-yl)cyclopentane-1-carbonitrile?
1-(6,6,6-trifluoro-2-hydroxyhexan-2-yl)cyclopentane-1-carbonitrile has a molecular weight of 249.28 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,6,6-trifluoro-2-hydroxyhexan-2-yl)cyclopentane-1-carbonitrile is sourced from PubChem (CID 116536364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).