3-[3-[2-(4,4-difluorocyclohexyl)propan-2-yl]-5-(2,4-dimethylcyclobuta-1,3-dien-1-yl)-7-methyl-3,7-dihydroazulen-1-yl]-1,4-dimethyl-2H-azete

C31H39F2N — CID 135294976

IUPAC3-[3-[2-(4,4-difluorocyclohexyl)propan-2-yl]-5-(2,4-dimethylcyclobuta-1,3-dien-1-yl)-7-methyl-3,7-dihydroazulen-1-yl]-1,4-dimethyl-2H-azete
SMILESCC1=CC(C)=C1C1=CC(C)C=C2C(C3=C(C)N(C)C3)=CC(C(C)(C)C3CCC(F)(F)CC3)C2=C1
InChIInChI=1S/C31H39F2N/c1-18-12-22(29-19(2)14-20(29)3)15-26-24(13-18)25(27-17-34(7)21(27)4)16-28(26)30(5,6)23-8-10-31(32,33)11-9-23/h12-16,18,23,28H,8-11,17H2,1-7H3
InChIKeyLECIETNTQHTGBX-UHFFFAOYSA-N
MW463.66 g/mol
LogP8.32
Rot. Bonds4

About 3-[3-[2-(4,4-difluorocyclohexyl)propan-2-yl]-5-(2,4-dimethylcyclobuta-1,3-dien-1-yl)-7-methyl-3,7-dihydroazulen-1-yl]-1,4-dimethyl-2H-azete

3-[3-[2-(4,4-difluorocyclohexyl)propan-2-yl]-5-(2,4-dimethylcyclobuta-1,3-dien-1-yl)-7-methyl-3,7-dihydroazulen-1-yl]-1,4-dimethyl-2H-azete (PubChem CID 135294976) has the molecular formula C31H39F2N and a molecular weight of 463.66 g/mol. Its IUPAC name is 3-[3-[2-(4,4-difluorocyclohexyl)propan-2-yl]-5-(2,4-dimethylcyclobuta-1,3-dien-1-yl)-7-methyl-3,7-dihydroazulen-1-yl]-1,4-dimethyl-2H-azete.

Molecular Properties

Compound Name3-[3-[2-(4,4-difluorocyclohexyl)propan-2-yl]-5-(2,4-dimethylcyclobuta-1,3-dien-1-yl)-7-methyl-3,7-dihydroazulen-1-yl]-1,4-dimethyl-2H-azete
PubChem CID135294976
Molecular FormulaC31H39F2N
Molecular Weight463.66 g/mol
Exact Mass463.31
IUPAC Name3-[3-[2-(4,4-difluorocyclohexyl)propan-2-yl]-5-(2,4-dimethylcyclobuta-1,3-dien-1-yl)-7-methyl-3,7-dihydroazulen-1-yl]-1,4-dimethyl-2H-azete
SMILESCC1=CC(C)=C1C1=CC(C)C=C2C(C3=C(C)N(C)C3)=CC(C(C)(C)C3CCC(F)(F)CC3)C2=C1
InChIInChI=1S/C31H39F2N/c1-18-12-22(29-19(2)14-20(29)3)15-26-24(13-18)25(27-17-34(7)21(27)4)16-28(26)30(5,6)23-8-10-31(32,33)11-9-23/h12-16,18,23,28H,8-11,17H2,1-7H3
InChIKeyLECIETNTQHTGBX-UHFFFAOYSA-N
XLogP8.32
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.66
LogP ≤ 58.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3-[3-[2-(4,4-difluorocyclohexyl)propan-2-yl]-5-(2,4-dimethylcyclobuta-1,3-dien-1-yl)-7-methyl-3,7-dihydroazulen-1-yl]-1,4-dimethyl-2H-azete with MolForge

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Launch Full Analysis

Related Compounds

N-[(2-butyl-2-ethenyl-4-ethyl-5-fluoro-4-methylcycloheptyl)methyl]-8-ethyl-N-methylbicyclo[3.2.2]nona-1(7),5(9),6-trien-6-amine
CID 123489149
N-[3-ethenyl-2-(3-fluoropentyl)-3-propylheptyl]-4-ethyl-N,3,5-trimethylcyclohexa-1,2,5-trien-1-amine
CID 123490671
(3R)-1-[2-[5-(1,1-difluoroethyl)cyclohepta-1,3,5-trien-1-yl]-2-(1-methylcyclohexyl)ethyl]-3-ethylpyrrolidine
CID 143037065
N-[4-(6-ethyl-3,5-difluorocyclohexa-1,3-dien-1-yl)-3,3,4-trimethylpentan-2-yl]-N,6-dimethylcyclohexa-1,5-dien-1-amine
CID 155106139
7-[(E)-but-2-en-2-yl]-8,8-dimethyl-3-[2-(1-methylcyclopentyl)ethyl]-6-methylidene-11-(trifluoromethyl)-7,12-dihydropyrido[2,1-a][2]benzazepine
CID 162588565

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(4,4-difluorocyclohexyl)propan-2-yl]-5-(2,4-dimethylcyclobuta-1,3-dien-1-yl)-7-methyl-3,7-dihydroazulen-1-yl]-1,4-dimethyl-2H-azete?
The IUPAC name of 3-[3-[2-(4,4-difluorocyclohexyl)propan-2-yl]-5-(2,4-dimethylcyclobuta-1,3-dien-1-yl)-7-methyl-3,7-dihydroazulen-1-yl]-1,4-dimethyl-2H-azete (CID 135294976) is 3-[3-[2-(4,4-difluorocyclohexyl)propan-2-yl]-5-(2,4-dimethylcyclobuta-1,3-dien-1-yl)-7-methyl-3,7-dihydroazulen-1-yl]-1,4-dimethyl-2H-azete.
What is the SMILES notation for 3-[3-[2-(4,4-difluorocyclohexyl)propan-2-yl]-5-(2,4-dimethylcyclobuta-1,3-dien-1-yl)-7-methyl-3,7-dihydroazulen-1-yl]-1,4-dimethyl-2H-azete?
The canonical SMILES for 3-[3-[2-(4,4-difluorocyclohexyl)propan-2-yl]-5-(2,4-dimethylcyclobuta-1,3-dien-1-yl)-7-methyl-3,7-dihydroazulen-1-yl]-1,4-dimethyl-2H-azete is CC1=CC(C)=C1C1=CC(C)C=C2C(C3=C(C)N(C)C3)=CC(C(C)(C)C3CCC(F)(F)CC3)C2=C1.
What is the InChIKey of 3-[3-[2-(4,4-difluorocyclohexyl)propan-2-yl]-5-(2,4-dimethylcyclobuta-1,3-dien-1-yl)-7-methyl-3,7-dihydroazulen-1-yl]-1,4-dimethyl-2H-azete?
The InChIKey is LECIETNTQHTGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F2N/c1-18-12-22(29-19(2)14-20(29)3)15-26-24(13-18)25(27-17-34(7)21(27)4)16-28(26)30(5,6)23-8-10-31(32,33)11-9-23/h12-16,18,23,28H,8-11,17H2,1-7H3.
What are the key properties of 3-[3-[2-(4,4-difluorocyclohexyl)propan-2-yl]-5-(2,4-dimethylcyclobuta-1,3-dien-1-yl)-7-methyl-3,7-dihydroazulen-1-yl]-1,4-dimethyl-2H-azete?
3-[3-[2-(4,4-difluorocyclohexyl)propan-2-yl]-5-(2,4-dimethylcyclobuta-1,3-dien-1-yl)-7-methyl-3,7-dihydroazulen-1-yl]-1,4-dimethyl-2H-azete has a molecular weight of 463.66 g/mol, XLogP of 8.32, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(4,4-difluorocyclohexyl)propan-2-yl]-5-(2,4-dimethylcyclobuta-1,3-dien-1-yl)-7-methyl-3,7-dihydroazulen-1-yl]-1,4-dimethyl-2H-azete is sourced from PubChem (CID 135294976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).