4-[[(Z)-3,8-dimethyl-4,7-dimethylidenenon-5-enyl]-methylamino]-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile

C22H29F3N2 — CID 176984458

IUPAC4-[[(Z)-3,8-dimethyl-4,7-dimethylidenenon-5-enyl]-methylamino]-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile
SMILESC=C(/C=C\C(=C)C(C)CCN(C)C1=CC(C(F)(F)F)=C(C#N)CC1)C(C)C
InChIInChI=1S/C22H29F3N2/c1-15(2)16(3)7-8-17(4)18(5)11-12-27(6)20-10-9-19(14-26)21(13-20)22(23,24)25/h7-8,13,15,18H,3-4,9-12H2,1-2,5-6H3/b8-7-
InChIKeyJXRRSFUZMMRKSG-FPLPWBNLSA-N
MW378.48 g/mol
LogP6.33
Rot. Bonds8

About 4-[[(Z)-3,8-dimethyl-4,7-dimethylidenenon-5-enyl]-methylamino]-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile

4-[[(Z)-3,8-dimethyl-4,7-dimethylidenenon-5-enyl]-methylamino]-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile (PubChem CID 176984458) has the molecular formula C22H29F3N2 and a molecular weight of 378.48 g/mol. Its IUPAC name is 4-[[(Z)-3,8-dimethyl-4,7-dimethylidenenon-5-enyl]-methylamino]-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile.

Molecular Properties

Compound Name4-[[(Z)-3,8-dimethyl-4,7-dimethylidenenon-5-enyl]-methylamino]-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile
PubChem CID176984458
Molecular FormulaC22H29F3N2
Molecular Weight378.48 g/mol
Exact Mass378.23
IUPAC Name4-[[(Z)-3,8-dimethyl-4,7-dimethylidenenon-5-enyl]-methylamino]-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile
SMILESC=C(/C=C\C(=C)C(C)CCN(C)C1=CC(C(F)(F)F)=C(C#N)CC1)C(C)C
InChIInChI=1S/C22H29F3N2/c1-15(2)16(3)7-8-17(4)18(5)11-12-27(6)20-10-9-19(14-26)21(13-20)22(23,24)25/h7-8,13,15,18H,3-4,9-12H2,1-2,5-6H3/b8-7-
InChIKeyJXRRSFUZMMRKSG-FPLPWBNLSA-N
XLogP6.33
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.48
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-3,8-dimethyl-4,7-dimethylidenenon-5-enyl]-methylamino]-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile?
The IUPAC name of 4-[[(Z)-3,8-dimethyl-4,7-dimethylidenenon-5-enyl]-methylamino]-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile (CID 176984458) is 4-[[(Z)-3,8-dimethyl-4,7-dimethylidenenon-5-enyl]-methylamino]-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile.
What is the SMILES notation for 4-[[(Z)-3,8-dimethyl-4,7-dimethylidenenon-5-enyl]-methylamino]-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile?
The canonical SMILES for 4-[[(Z)-3,8-dimethyl-4,7-dimethylidenenon-5-enyl]-methylamino]-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile is C=C(/C=C\C(=C)C(C)CCN(C)C1=CC(C(F)(F)F)=C(C#N)CC1)C(C)C.
What is the InChIKey of 4-[[(Z)-3,8-dimethyl-4,7-dimethylidenenon-5-enyl]-methylamino]-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile?
The InChIKey is JXRRSFUZMMRKSG-FPLPWBNLSA-N. The full InChI is InChI=1S/C22H29F3N2/c1-15(2)16(3)7-8-17(4)18(5)11-12-27(6)20-10-9-19(14-26)21(13-20)22(23,24)25/h7-8,13,15,18H,3-4,9-12H2,1-2,5-6H3/b8-7-.
What are the key properties of 4-[[(Z)-3,8-dimethyl-4,7-dimethylidenenon-5-enyl]-methylamino]-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile?
4-[[(Z)-3,8-dimethyl-4,7-dimethylidenenon-5-enyl]-methylamino]-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile has a molecular weight of 378.48 g/mol, XLogP of 6.33, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-3,8-dimethyl-4,7-dimethylidenenon-5-enyl]-methylamino]-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile is sourced from PubChem (CID 176984458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).