1-[[3-cyclopropyl-4-(2-fluorophenyl)-5-methylphenyl]methyl]-3-(4-ethenyl-4-methylheptyl)-3-methylazetidine

C31H42FN — CID 129143121

IUPAC1-[[3-cyclopropyl-4-(2-fluorophenyl)-5-methylphenyl]methyl]-3-(4-ethenyl-4-methylheptyl)-3-methylazetidine
SMILESC=CC(C)(CCC)CCCC1(C)CN(Cc2cc(C)c(-c3ccccc3F)c(C3CC3)c2)C1
InChIInChI=1S/C31H42FN/c1-6-15-30(4,7-2)16-10-17-31(5)21-33(22-31)20-24-18-23(3)29(27(19-24)25-13-14-25)26-11-8-9-12-28(26)32/h7-9,11-12,18-19,25H,2,6,10,13-17,20-22H2,1,3-5H3
InChIKeyXBNGBFCKYKKEMH-UHFFFAOYSA-N
MW447.68 g/mol
LogP8.66
Rot. Bonds11

About 1-[[3-cyclopropyl-4-(2-fluorophenyl)-5-methylphenyl]methyl]-3-(4-ethenyl-4-methylheptyl)-3-methylazetidine

1-[[3-cyclopropyl-4-(2-fluorophenyl)-5-methylphenyl]methyl]-3-(4-ethenyl-4-methylheptyl)-3-methylazetidine (PubChem CID 129143121) has the molecular formula C31H42FN and a molecular weight of 447.68 g/mol. Its IUPAC name is 1-[[3-cyclopropyl-4-(2-fluorophenyl)-5-methylphenyl]methyl]-3-(4-ethenyl-4-methylheptyl)-3-methylazetidine.

Molecular Properties

Compound Name1-[[3-cyclopropyl-4-(2-fluorophenyl)-5-methylphenyl]methyl]-3-(4-ethenyl-4-methylheptyl)-3-methylazetidine
PubChem CID129143121
Molecular FormulaC31H42FN
Molecular Weight447.68 g/mol
Exact Mass447.33
IUPAC Name1-[[3-cyclopropyl-4-(2-fluorophenyl)-5-methylphenyl]methyl]-3-(4-ethenyl-4-methylheptyl)-3-methylazetidine
SMILESC=CC(C)(CCC)CCCC1(C)CN(Cc2cc(C)c(-c3ccccc3F)c(C3CC3)c2)C1
InChIInChI=1S/C31H42FN/c1-6-15-30(4,7-2)16-10-17-31(5)21-33(22-31)20-24-18-23(3)29(27(19-24)25-13-14-25)26-11-8-9-12-28(26)32/h7-9,11-12,18-19,25H,2,6,10,13-17,20-22H2,1,3-5H3
InChIKeyXBNGBFCKYKKEMH-UHFFFAOYSA-N
XLogP8.66
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.68
LogP ≤ 58.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[2-[1-[[3-cyclopropyl-4-(4-fluorophenyl)-5-methylphenyl]methyl]-3-methylazetidin-3-yl]ethanimidoyl]cyclohexyl]ethanone
CID 90430970
1-[2-[1-[[3-cyclopropyl-4-(2-fluorophenyl)-5-propoxyphenyl]methyl]-3-hydroxyazetidin-3-yl]ethanimidoyl]-4-ethylpiperidine-4-carboxylic acid
CID 129143153
1-[[4-[1-(2-fluorophenyl)azetidin-3-yl]-2,6-dimethylphenyl]methyl]-3-methylazetidin-3-ol
CID 170736586
[1-[(4-fluoro-3-methylphenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine
CID 120780449
2-fluoro-1-(prop-2-enoxymethyl)-4-[2-(4-propylcyclohexyl)phenyl]benzene
CID 67571729
CID 67760191
CID 67760191
1,3-difluoro-5-[2-[4-(3-methylidenepentyl)cyclohexyl]phenyl]-2-(trifluoromethyl)benzene
CID 22131655
2-[4-cyclopropyl-3-(2-fluorophenyl)pyrazol-1-yl]-2-methylpropanal
CID 142565779
benzene;[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]-3-methylazetidin-3-yl]methoxy]-2-fluorophenyl]-(3-methylpyrrolidin-1-yl)methanone;ethane;formic acid
CID 144996317
1-(4-but-3-enylcyclohexyl)-2,3-difluorobenzene
CID 134365637
1-[2-[[3-cyclopropyl-5-ethoxy-4-(2-methylphenyl)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-2-methylpiperidine-4-carboxylic acid
CID 118897655
2,3-difluoro-1-[4-[2-(3-fluoro-4-methylphenyl)ethenyl]phenyl]-4-(4-propylcyclohexyl)benzene
CID 77470859

Frequently Asked Questions

What is the IUPAC name of 1-[[3-cyclopropyl-4-(2-fluorophenyl)-5-methylphenyl]methyl]-3-(4-ethenyl-4-methylheptyl)-3-methylazetidine?
The IUPAC name of 1-[[3-cyclopropyl-4-(2-fluorophenyl)-5-methylphenyl]methyl]-3-(4-ethenyl-4-methylheptyl)-3-methylazetidine (CID 129143121) is 1-[[3-cyclopropyl-4-(2-fluorophenyl)-5-methylphenyl]methyl]-3-(4-ethenyl-4-methylheptyl)-3-methylazetidine.
What is the SMILES notation for 1-[[3-cyclopropyl-4-(2-fluorophenyl)-5-methylphenyl]methyl]-3-(4-ethenyl-4-methylheptyl)-3-methylazetidine?
The canonical SMILES for 1-[[3-cyclopropyl-4-(2-fluorophenyl)-5-methylphenyl]methyl]-3-(4-ethenyl-4-methylheptyl)-3-methylazetidine is C=CC(C)(CCC)CCCC1(C)CN(Cc2cc(C)c(-c3ccccc3F)c(C3CC3)c2)C1.
What is the InChIKey of 1-[[3-cyclopropyl-4-(2-fluorophenyl)-5-methylphenyl]methyl]-3-(4-ethenyl-4-methylheptyl)-3-methylazetidine?
The InChIKey is XBNGBFCKYKKEMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42FN/c1-6-15-30(4,7-2)16-10-17-31(5)21-33(22-31)20-24-18-23(3)29(27(19-24)25-13-14-25)26-11-8-9-12-28(26)32/h7-9,11-12,18-19,25H,2,6,10,13-17,20-22H2,1,3-5H3.
What are the key properties of 1-[[3-cyclopropyl-4-(2-fluorophenyl)-5-methylphenyl]methyl]-3-(4-ethenyl-4-methylheptyl)-3-methylazetidine?
1-[[3-cyclopropyl-4-(2-fluorophenyl)-5-methylphenyl]methyl]-3-(4-ethenyl-4-methylheptyl)-3-methylazetidine has a molecular weight of 447.68 g/mol, XLogP of 8.66, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-cyclopropyl-4-(2-fluorophenyl)-5-methylphenyl]methyl]-3-(4-ethenyl-4-methylheptyl)-3-methylazetidine is sourced from PubChem (CID 129143121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).