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

C14H22F3NO — CID 116536352

IUPAC3-ethyl-1-(6,6,6-trifluoro-2-hydroxyhexan-2-yl)cyclopentane-1-carbonitrile
SMILESCCC1CCC(C#N)(C(C)(O)CCCC(F)(F)F)C1
InChIInChI=1S/C14H22F3NO/c1-3-11-5-8-13(9-11,10-18)12(2,19)6-4-7-14(15,16)17/h11,19H,3-9H2,1-2H3
InChIKeyVCHMZKFNZRMKON-UHFFFAOYSA-N
MW277.33 g/mol
LogP4.19
Rot. Bonds5

About 3-ethyl-1-(6,6,6-trifluoro-2-hydroxyhexan-2-yl)cyclopentane-1-carbonitrile

3-ethyl-1-(6,6,6-trifluoro-2-hydroxyhexan-2-yl)cyclopentane-1-carbonitrile (PubChem CID 116536352) has the molecular formula C14H22F3NO and a molecular weight of 277.33 g/mol. Its IUPAC name is 3-ethyl-1-(6,6,6-trifluoro-2-hydroxyhexan-2-yl)cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name3-ethyl-1-(6,6,6-trifluoro-2-hydroxyhexan-2-yl)cyclopentane-1-carbonitrile
PubChem CID116536352
Molecular FormulaC14H22F3NO
Molecular Weight277.33 g/mol
Exact Mass277.17
IUPAC Name3-ethyl-1-(6,6,6-trifluoro-2-hydroxyhexan-2-yl)cyclopentane-1-carbonitrile
SMILESCCC1CCC(C#N)(C(C)(O)CCCC(F)(F)F)C1
InChIInChI=1S/C14H22F3NO/c1-3-11-5-8-13(9-11,10-18)12(2,19)6-4-7-14(15,16)17/h11,19H,3-9H2,1-2H3
InChIKeyVCHMZKFNZRMKON-UHFFFAOYSA-N
XLogP4.19
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(6,6,6-trifluoro-2-hydroxyhexan-2-yl)cyclopentane-1-carbonitrile?
The IUPAC name of 3-ethyl-1-(6,6,6-trifluoro-2-hydroxyhexan-2-yl)cyclopentane-1-carbonitrile (CID 116536352) is 3-ethyl-1-(6,6,6-trifluoro-2-hydroxyhexan-2-yl)cyclopentane-1-carbonitrile.
What is the SMILES notation for 3-ethyl-1-(6,6,6-trifluoro-2-hydroxyhexan-2-yl)cyclopentane-1-carbonitrile?
The canonical SMILES for 3-ethyl-1-(6,6,6-trifluoro-2-hydroxyhexan-2-yl)cyclopentane-1-carbonitrile is CCC1CCC(C#N)(C(C)(O)CCCC(F)(F)F)C1.
What is the InChIKey of 3-ethyl-1-(6,6,6-trifluoro-2-hydroxyhexan-2-yl)cyclopentane-1-carbonitrile?
The InChIKey is VCHMZKFNZRMKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3NO/c1-3-11-5-8-13(9-11,10-18)12(2,19)6-4-7-14(15,16)17/h11,19H,3-9H2,1-2H3.
What are the key properties of 3-ethyl-1-(6,6,6-trifluoro-2-hydroxyhexan-2-yl)cyclopentane-1-carbonitrile?
3-ethyl-1-(6,6,6-trifluoro-2-hydroxyhexan-2-yl)cyclopentane-1-carbonitrile has a molecular weight of 277.33 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(6,6,6-trifluoro-2-hydroxyhexan-2-yl)cyclopentane-1-carbonitrile is sourced from PubChem (CID 116536352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).