2-[cyclohexa-1,3-dien-1-yl(cyclohex-2-en-1-yl)methyl]-6-[cyclohex-2-en-1-yl(cyclohex-3-en-1-yl)methyl]-N-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-amine

C34H44F3N — CID 163577471

IUPAC2-[cyclohexa-1,3-dien-1-yl(cyclohex-2-en-1-yl)methyl]-6-[cyclohex-2-en-1-yl(cyclohex-3-en-1-yl)methyl]-N-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-amine
SMILESCNC1C(C(C2=CC=CCC2)C2C=CCCC2)=CC(C(F)(F)F)=CC1C(C1C=CCCC1)C1CC=CCC1
InChIInChI=1S/C34H44F3N/c1-38-33-29(31(24-14-6-2-7-15-24)25-16-8-3-9-17-25)22-28(34(35,36)37)23-30(33)32(26-18-10-4-11-19-26)27-20-12-5-13-21-27/h2,4,6,8,10,12,14,16,20,22-23,25-27,30-33,38H,3,5,7,9,11,13,15,17-19,21H2,1H3
InChIKeyGESRXYGMWUHFBK-UHFFFAOYSA-N
MW523.73 g/mol
LogP9.20
Rot. Bonds7

About 2-[cyclohexa-1,3-dien-1-yl(cyclohex-2-en-1-yl)methyl]-6-[cyclohex-2-en-1-yl(cyclohex-3-en-1-yl)methyl]-N-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-amine

2-[cyclohexa-1,3-dien-1-yl(cyclohex-2-en-1-yl)methyl]-6-[cyclohex-2-en-1-yl(cyclohex-3-en-1-yl)methyl]-N-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-amine (PubChem CID 163577471) has the molecular formula C34H44F3N and a molecular weight of 523.73 g/mol. Its IUPAC name is 2-[cyclohexa-1,3-dien-1-yl(cyclohex-2-en-1-yl)methyl]-6-[cyclohex-2-en-1-yl(cyclohex-3-en-1-yl)methyl]-N-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name2-[cyclohexa-1,3-dien-1-yl(cyclohex-2-en-1-yl)methyl]-6-[cyclohex-2-en-1-yl(cyclohex-3-en-1-yl)methyl]-N-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-amine
PubChem CID163577471
Molecular FormulaC34H44F3N
Molecular Weight523.73 g/mol
Exact Mass523.34
IUPAC Name2-[cyclohexa-1,3-dien-1-yl(cyclohex-2-en-1-yl)methyl]-6-[cyclohex-2-en-1-yl(cyclohex-3-en-1-yl)methyl]-N-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-amine
SMILESCNC1C(C(C2=CC=CCC2)C2C=CCCC2)=CC(C(F)(F)F)=CC1C(C1C=CCCC1)C1CC=CCC1
InChIInChI=1S/C34H44F3N/c1-38-33-29(31(24-14-6-2-7-15-24)25-16-8-3-9-17-25)22-28(34(35,36)37)23-30(33)32(26-18-10-4-11-19-26)27-20-12-5-13-21-27/h2,4,6,8,10,12,14,16,20,22-23,25-27,30-33,38H,3,5,7,9,11,13,15,17-19,21H2,1H3
InChIKeyGESRXYGMWUHFBK-UHFFFAOYSA-N
XLogP9.20
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.73
LogP ≤ 59.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[cyclohexa-1,3-dien-1-yl(cyclohex-2-en-1-yl)methyl]-6-[cyclohex-2-en-1-yl(cyclohex-3-en-1-yl)methyl]-N-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-amine with MolForge

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Related Compounds

3-ethylidene-5-methyl-4-prop-1-enyl-N-[4-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]butyl]hepta-4,6-dien-2-amine
CID 123464797
3-cyclohex-3-en-1-yl-7-(4-fluoro-2-methylcyclohexa-2,4-dien-1-yl)-N,8-dimethyl-4-methylidene-2,3,6,7-tetrahydro-1H-naphthalen-1-amine
CID 135128083
3-(1,1-difluoroethyl)-1-(2-fluoropropan-2-yl)-5-prop-2-enylcyclohexa-1,3-diene;2,2-dimethylpropane;N,2-dimethyl-4-propylhept-1-en-3-amine;3-ethyl-5-methylhex-1-ene
CID 142110455
2,6-difluoro-N-[3-[6-(4-fluoro-2-methylcyclohexyl)-2-methyl-4-propan-2-ylcyclohexen-1-yl]propyl]cyclohex-2-en-1-amine
CID 142802718
N-methyl-4-[4-[4-(5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)cyclohexa-1,5-dien-1-yl]cyclohexyl]cyclohexan-1-amine
CID 144809478
1-(3,5-Dimethylcyclohexa-1,3-dien-1-yl)-8-fluoro-12-methyl-1,2,6a,10a,11,12-hexahydronaphtho[2,1-f]isoquinoline
CID 156544756
4-(3,5-Dimethylcyclohexyl)-7-propan-2-yl-9-(trifluoromethyl)-3,4,7,8,9,10,10a,10b-octahydrobenzo[f]isoquinoline
CID 156544929
[2-[Cyclohexa-1,3-dien-1-yl(cyclohex-2-en-1-yl)methyl]-6-[cyclohex-2-en-1-yl(cyclohex-3-en-1-yl)methyl]-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-methylazanium
CID 163577470
N-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-[4-[(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)amino]-6-fluorocyclohex-2-en-1-yl]-3-fluorocyclohexa-2,4-dien-1-amine
CID 166648067
(2Z,4E)-2-(6-ethenyl-3,5-dimethylcyclohexa-2,4-dien-1-yl)-5-fluoro-N-methylcycloocta-2,4,6-trien-1-amine
CID 169880982
(7E,11Z)-8-fluoro-N,5,14,17-tetramethyl-6,9,10,13-tetramethylidenenonadeca-7,11-dien-2-amine
CID 142281429
5-(Trifluoromethyl)-4-azabicyclo[19.3.1]pentacosa-1(25),23-diene
CID 178665055

Frequently Asked Questions

What is the IUPAC name of 2-[cyclohexa-1,3-dien-1-yl(cyclohex-2-en-1-yl)methyl]-6-[cyclohex-2-en-1-yl(cyclohex-3-en-1-yl)methyl]-N-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-amine?
The IUPAC name of 2-[cyclohexa-1,3-dien-1-yl(cyclohex-2-en-1-yl)methyl]-6-[cyclohex-2-en-1-yl(cyclohex-3-en-1-yl)methyl]-N-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-amine (CID 163577471) is 2-[cyclohexa-1,3-dien-1-yl(cyclohex-2-en-1-yl)methyl]-6-[cyclohex-2-en-1-yl(cyclohex-3-en-1-yl)methyl]-N-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 2-[cyclohexa-1,3-dien-1-yl(cyclohex-2-en-1-yl)methyl]-6-[cyclohex-2-en-1-yl(cyclohex-3-en-1-yl)methyl]-N-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-amine?
The canonical SMILES for 2-[cyclohexa-1,3-dien-1-yl(cyclohex-2-en-1-yl)methyl]-6-[cyclohex-2-en-1-yl(cyclohex-3-en-1-yl)methyl]-N-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-amine is CNC1C(C(C2=CC=CCC2)C2C=CCCC2)=CC(C(F)(F)F)=CC1C(C1C=CCCC1)C1CC=CCC1.
What is the InChIKey of 2-[cyclohexa-1,3-dien-1-yl(cyclohex-2-en-1-yl)methyl]-6-[cyclohex-2-en-1-yl(cyclohex-3-en-1-yl)methyl]-N-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-amine?
The InChIKey is GESRXYGMWUHFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44F3N/c1-38-33-29(31(24-14-6-2-7-15-24)25-16-8-3-9-17-25)22-28(34(35,36)37)23-30(33)32(26-18-10-4-11-19-26)27-20-12-5-13-21-27/h2,4,6,8,10,12,14,16,20,22-23,25-27,30-33,38H,3,5,7,9,11,13,15,17-19,21H2,1H3.
What are the key properties of 2-[cyclohexa-1,3-dien-1-yl(cyclohex-2-en-1-yl)methyl]-6-[cyclohex-2-en-1-yl(cyclohex-3-en-1-yl)methyl]-N-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-amine?
2-[cyclohexa-1,3-dien-1-yl(cyclohex-2-en-1-yl)methyl]-6-[cyclohex-2-en-1-yl(cyclohex-3-en-1-yl)methyl]-N-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-amine has a molecular weight of 523.73 g/mol, XLogP of 9.20, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclohexa-1,3-dien-1-yl(cyclohex-2-en-1-yl)methyl]-6-[cyclohex-2-en-1-yl(cyclohex-3-en-1-yl)methyl]-N-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 163577471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).