4-(dimethylamino)-4-phenyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carbonitrile

C17H22F3N3 — CID 155429869

IUPAC4-(dimethylamino)-4-phenyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carbonitrile
SMILESCN(C)C1(c2ccccc2)CCC(C#N)(NCC(F)(F)F)CC1
InChIInChI=1S/C17H22F3N3/c1-23(2)16(14-6-4-3-5-7-14)10-8-15(12-21,9-11-16)22-13-17(18,19)20/h3-7,22H,8-11,13H2,1-2H3
InChIKeyZBMYQTMVDNXDSI-UHFFFAOYSA-N
MW325.38 g/mol
LogP3.43
Rot. Bonds4

About 4-(dimethylamino)-4-phenyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carbonitrile

4-(dimethylamino)-4-phenyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carbonitrile (PubChem CID 155429869) has the molecular formula C17H22F3N3 and a molecular weight of 325.38 g/mol. Its IUPAC name is 4-(dimethylamino)-4-phenyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-(dimethylamino)-4-phenyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carbonitrile
PubChem CID155429869
Molecular FormulaC17H22F3N3
Molecular Weight325.38 g/mol
Exact Mass325.18
IUPAC Name4-(dimethylamino)-4-phenyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carbonitrile
SMILESCN(C)C1(c2ccccc2)CCC(C#N)(NCC(F)(F)F)CC1
InChIInChI=1S/C17H22F3N3/c1-23(2)16(14-6-4-3-5-7-14)10-8-15(12-21,9-11-16)22-13-17(18,19)20/h3-7,22H,8-11,13H2,1-2H3
InChIKeyZBMYQTMVDNXDSI-UHFFFAOYSA-N
XLogP3.43
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.38
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-4-phenyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carbonitrile?
The IUPAC name of 4-(dimethylamino)-4-phenyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carbonitrile (CID 155429869) is 4-(dimethylamino)-4-phenyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-(dimethylamino)-4-phenyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carbonitrile?
The canonical SMILES for 4-(dimethylamino)-4-phenyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carbonitrile is CN(C)C1(c2ccccc2)CCC(C#N)(NCC(F)(F)F)CC1.
What is the InChIKey of 4-(dimethylamino)-4-phenyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carbonitrile?
The InChIKey is ZBMYQTMVDNXDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N3/c1-23(2)16(14-6-4-3-5-7-14)10-8-15(12-21,9-11-16)22-13-17(18,19)20/h3-7,22H,8-11,13H2,1-2H3.
What are the key properties of 4-(dimethylamino)-4-phenyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carbonitrile?
4-(dimethylamino)-4-phenyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carbonitrile has a molecular weight of 325.38 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-4-phenyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carbonitrile is sourced from PubChem (CID 155429869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).