4-(2-methylbutan-2-yl)-2-(2,2,2-trifluoroethoxy)cyclohexane-1-carbonitrile

C14H22F3NO — CID 43292107

IUPAC4-(2-methylbutan-2-yl)-2-(2,2,2-trifluoroethoxy)cyclohexane-1-carbonitrile
SMILESCCC(C)(C)C1CCC(C#N)C(OCC(F)(F)F)C1
InChIInChI=1S/C14H22F3NO/c1-4-13(2,3)11-6-5-10(8-18)12(7-11)19-9-14(15,16)17/h10-12H,4-7,9H2,1-3H3
InChIKeyYIAJPFYXPDLDHP-UHFFFAOYSA-N
MW277.33 g/mol
LogP4.31
Rot. Bonds4

About 4-(2-methylbutan-2-yl)-2-(2,2,2-trifluoroethoxy)cyclohexane-1-carbonitrile

4-(2-methylbutan-2-yl)-2-(2,2,2-trifluoroethoxy)cyclohexane-1-carbonitrile (PubChem CID 43292107) has the molecular formula C14H22F3NO and a molecular weight of 277.33 g/mol. Its IUPAC name is 4-(2-methylbutan-2-yl)-2-(2,2,2-trifluoroethoxy)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-(2-methylbutan-2-yl)-2-(2,2,2-trifluoroethoxy)cyclohexane-1-carbonitrile
PubChem CID43292107
Molecular FormulaC14H22F3NO
Molecular Weight277.33 g/mol
Exact Mass277.17
IUPAC Name4-(2-methylbutan-2-yl)-2-(2,2,2-trifluoroethoxy)cyclohexane-1-carbonitrile
SMILESCCC(C)(C)C1CCC(C#N)C(OCC(F)(F)F)C1
InChIInChI=1S/C14H22F3NO/c1-4-13(2,3)11-6-5-10(8-18)12(7-11)19-9-14(15,16)17/h10-12H,4-7,9H2,1-3H3
InChIKeyYIAJPFYXPDLDHP-UHFFFAOYSA-N
XLogP4.31
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylbutan-2-yl)-2-(2,2,2-trifluoroethoxy)cyclohexane-1-carbonitrile?
The IUPAC name of 4-(2-methylbutan-2-yl)-2-(2,2,2-trifluoroethoxy)cyclohexane-1-carbonitrile (CID 43292107) is 4-(2-methylbutan-2-yl)-2-(2,2,2-trifluoroethoxy)cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-(2-methylbutan-2-yl)-2-(2,2,2-trifluoroethoxy)cyclohexane-1-carbonitrile?
The canonical SMILES for 4-(2-methylbutan-2-yl)-2-(2,2,2-trifluoroethoxy)cyclohexane-1-carbonitrile is CCC(C)(C)C1CCC(C#N)C(OCC(F)(F)F)C1.
What is the InChIKey of 4-(2-methylbutan-2-yl)-2-(2,2,2-trifluoroethoxy)cyclohexane-1-carbonitrile?
The InChIKey is YIAJPFYXPDLDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3NO/c1-4-13(2,3)11-6-5-10(8-18)12(7-11)19-9-14(15,16)17/h10-12H,4-7,9H2,1-3H3.
What are the key properties of 4-(2-methylbutan-2-yl)-2-(2,2,2-trifluoroethoxy)cyclohexane-1-carbonitrile?
4-(2-methylbutan-2-yl)-2-(2,2,2-trifluoroethoxy)cyclohexane-1-carbonitrile has a molecular weight of 277.33 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylbutan-2-yl)-2-(2,2,2-trifluoroethoxy)cyclohexane-1-carbonitrile is sourced from PubChem (CID 43292107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).