2-N-(3,4-dimethylphenyl)-1-N-[4-[4-[4-(trifluoromethyl)phenyl]cyclohexa-1,5-dien-1-yl]heptan-4-yl]prop-2-ene-1,2-diamine

C31H39F3N2 — CID 142248166

IUPAC2-N-(3,4-dimethylphenyl)-1-N-[4-[4-[4-(trifluoromethyl)phenyl]cyclohexa-1,5-dien-1-yl]heptan-4-yl]prop-2-ene-1,2-diamine
SMILESC=C(CNC(CCC)(CCC)C1=CCC(c2ccc(C(F)(F)F)cc2)C=C1)Nc1ccc(C)c(C)c1
InChIInChI=1S/C31H39F3N2/c1-6-18-30(19-7-2,35-21-24(5)36-29-17-8-22(3)23(4)20-29)27-13-9-25(10-14-27)26-11-15-28(16-12-26)31(32,33)34/h8-9,11-17,20,25,35-36H,5-7,10,18-19,21H2,1-4H3
InChIKeyOOVAEVCJILVHPV-UHFFFAOYSA-N
MW496.66 g/mol
LogP8.85
Rot. Bonds11

About 2-N-(3,4-dimethylphenyl)-1-N-[4-[4-[4-(trifluoromethyl)phenyl]cyclohexa-1,5-dien-1-yl]heptan-4-yl]prop-2-ene-1,2-diamine

2-N-(3,4-dimethylphenyl)-1-N-[4-[4-[4-(trifluoromethyl)phenyl]cyclohexa-1,5-dien-1-yl]heptan-4-yl]prop-2-ene-1,2-diamine (PubChem CID 142248166) has the molecular formula C31H39F3N2 and a molecular weight of 496.66 g/mol. Its IUPAC name is 2-N-(3,4-dimethylphenyl)-1-N-[4-[4-[4-(trifluoromethyl)phenyl]cyclohexa-1,5-dien-1-yl]heptan-4-yl]prop-2-ene-1,2-diamine.

Molecular Properties

Compound Name2-N-(3,4-dimethylphenyl)-1-N-[4-[4-[4-(trifluoromethyl)phenyl]cyclohexa-1,5-dien-1-yl]heptan-4-yl]prop-2-ene-1,2-diamine
PubChem CID142248166
Molecular FormulaC31H39F3N2
Molecular Weight496.66 g/mol
Exact Mass496.31
IUPAC Name2-N-(3,4-dimethylphenyl)-1-N-[4-[4-[4-(trifluoromethyl)phenyl]cyclohexa-1,5-dien-1-yl]heptan-4-yl]prop-2-ene-1,2-diamine
SMILESC=C(CNC(CCC)(CCC)C1=CCC(c2ccc(C(F)(F)F)cc2)C=C1)Nc1ccc(C)c(C)c1
InChIInChI=1S/C31H39F3N2/c1-6-18-30(19-7-2,35-21-24(5)36-29-17-8-22(3)23(4)20-29)27-13-9-25(10-14-27)26-11-15-28(16-12-26)31(32,33)34/h8-9,11-17,20,25,35-36H,5-7,10,18-19,21H2,1-4H3
InChIKeyOOVAEVCJILVHPV-UHFFFAOYSA-N
XLogP8.85
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.66
LogP ≤ 58.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-N-(3,4-dimethylphenyl)-1-N-[4-[4-[4-(trifluoromethyl)phenyl]cyclohexa-1,5-dien-1-yl]heptan-4-yl]prop-2-ene-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-(3,4-dimethylphenyl)-1-N-[4-[4-[4-(trifluoromethyl)phenyl]cyclohexa-1,5-dien-1-yl]heptan-4-yl]prop-2-ene-1,2-diamine?
The IUPAC name of 2-N-(3,4-dimethylphenyl)-1-N-[4-[4-[4-(trifluoromethyl)phenyl]cyclohexa-1,5-dien-1-yl]heptan-4-yl]prop-2-ene-1,2-diamine (CID 142248166) is 2-N-(3,4-dimethylphenyl)-1-N-[4-[4-[4-(trifluoromethyl)phenyl]cyclohexa-1,5-dien-1-yl]heptan-4-yl]prop-2-ene-1,2-diamine.
What is the SMILES notation for 2-N-(3,4-dimethylphenyl)-1-N-[4-[4-[4-(trifluoromethyl)phenyl]cyclohexa-1,5-dien-1-yl]heptan-4-yl]prop-2-ene-1,2-diamine?
The canonical SMILES for 2-N-(3,4-dimethylphenyl)-1-N-[4-[4-[4-(trifluoromethyl)phenyl]cyclohexa-1,5-dien-1-yl]heptan-4-yl]prop-2-ene-1,2-diamine is C=C(CNC(CCC)(CCC)C1=CCC(c2ccc(C(F)(F)F)cc2)C=C1)Nc1ccc(C)c(C)c1.
What is the InChIKey of 2-N-(3,4-dimethylphenyl)-1-N-[4-[4-[4-(trifluoromethyl)phenyl]cyclohexa-1,5-dien-1-yl]heptan-4-yl]prop-2-ene-1,2-diamine?
The InChIKey is OOVAEVCJILVHPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F3N2/c1-6-18-30(19-7-2,35-21-24(5)36-29-17-8-22(3)23(4)20-29)27-13-9-25(10-14-27)26-11-15-28(16-12-26)31(32,33)34/h8-9,11-17,20,25,35-36H,5-7,10,18-19,21H2,1-4H3.
What are the key properties of 2-N-(3,4-dimethylphenyl)-1-N-[4-[4-[4-(trifluoromethyl)phenyl]cyclohexa-1,5-dien-1-yl]heptan-4-yl]prop-2-ene-1,2-diamine?
2-N-(3,4-dimethylphenyl)-1-N-[4-[4-[4-(trifluoromethyl)phenyl]cyclohexa-1,5-dien-1-yl]heptan-4-yl]prop-2-ene-1,2-diamine has a molecular weight of 496.66 g/mol, XLogP of 8.85, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3,4-dimethylphenyl)-1-N-[4-[4-[4-(trifluoromethyl)phenyl]cyclohexa-1,5-dien-1-yl]heptan-4-yl]prop-2-ene-1,2-diamine is sourced from PubChem (CID 142248166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).