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

C14H23F3N2 — CID 54892492

IUPAC4-(2-methylbutan-2-yl)-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carbonitrile
SMILESCCC(C)(C)C1CCC(C#N)(NCC(F)(F)F)CC1
InChIInChI=1S/C14H23F3N2/c1-4-12(2,3)11-5-7-13(9-18,8-6-11)19-10-14(15,16)17/h11,19H,4-8,10H2,1-3H3
InChIKeySIEPYFHYNCDPJP-UHFFFAOYSA-N
MW276.35 g/mol
LogP4.03
Rot. Bonds4

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

4-(2-methylbutan-2-yl)-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carbonitrile (PubChem CID 54892492) has the molecular formula C14H23F3N2 and a molecular weight of 276.35 g/mol. Its IUPAC name is 4-(2-methylbutan-2-yl)-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-(2-methylbutan-2-yl)-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carbonitrile
PubChem CID54892492
Molecular FormulaC14H23F3N2
Molecular Weight276.35 g/mol
Exact Mass276.18
IUPAC Name4-(2-methylbutan-2-yl)-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carbonitrile
SMILESCCC(C)(C)C1CCC(C#N)(NCC(F)(F)F)CC1
InChIInChI=1S/C14H23F3N2/c1-4-12(2,3)11-5-7-13(9-18,8-6-11)19-10-14(15,16)17/h11,19H,4-8,10H2,1-3H3
InChIKeySIEPYFHYNCDPJP-UHFFFAOYSA-N
XLogP4.03
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.35
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylbutan-2-yl)-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carbonitrile?
The IUPAC name of 4-(2-methylbutan-2-yl)-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carbonitrile (CID 54892492) is 4-(2-methylbutan-2-yl)-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-(2-methylbutan-2-yl)-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carbonitrile?
The canonical SMILES for 4-(2-methylbutan-2-yl)-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carbonitrile is CCC(C)(C)C1CCC(C#N)(NCC(F)(F)F)CC1.
What is the InChIKey of 4-(2-methylbutan-2-yl)-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carbonitrile?
The InChIKey is SIEPYFHYNCDPJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F3N2/c1-4-12(2,3)11-5-7-13(9-18,8-6-11)19-10-14(15,16)17/h11,19H,4-8,10H2,1-3H3.
What are the key properties of 4-(2-methylbutan-2-yl)-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carbonitrile?
4-(2-methylbutan-2-yl)-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carbonitrile has a molecular weight of 276.35 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylbutan-2-yl)-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carbonitrile is sourced from PubChem (CID 54892492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).