1-fluoro-2-(2,3,3-trimethylbutan-2-yl)-3-[(4Z,6Z)-3,4,8-trimethylnona-1,4,6-trien-2-yl]benzene

C25H37F — CID 166648060

IUPAC1-fluoro-2-(2,3,3-trimethylbutan-2-yl)-3-[(4Z,6Z)-3,4,8-trimethylnona-1,4,6-trien-2-yl]benzene
SMILESC=C(c1cccc(F)c1C(C)(C)C(C)(C)C)C(C)/C(C)=C\C=C/C(C)C
InChIInChI=1S/C25H37F/c1-17(2)13-11-14-18(3)19(4)20(5)21-15-12-16-22(26)23(21)25(9,10)24(6,7)8/h11-17,19H,5H2,1-4,6-10H3/b13-11-,18-14-
InChIKeyKJVSXTBREVIVDJ-NRLBWGGFSA-N
MW356.57 g/mol
LogP7.96
Rot. Bonds6

About 1-fluoro-2-(2,3,3-trimethylbutan-2-yl)-3-[(4Z,6Z)-3,4,8-trimethylnona-1,4,6-trien-2-yl]benzene

1-fluoro-2-(2,3,3-trimethylbutan-2-yl)-3-[(4Z,6Z)-3,4,8-trimethylnona-1,4,6-trien-2-yl]benzene (PubChem CID 166648060) has the molecular formula C25H37F and a molecular weight of 356.57 g/mol. Its IUPAC name is 1-fluoro-2-(2,3,3-trimethylbutan-2-yl)-3-[(4Z,6Z)-3,4,8-trimethylnona-1,4,6-trien-2-yl]benzene.

Molecular Properties

Compound Name1-fluoro-2-(2,3,3-trimethylbutan-2-yl)-3-[(4Z,6Z)-3,4,8-trimethylnona-1,4,6-trien-2-yl]benzene
PubChem CID166648060
Molecular FormulaC25H37F
Molecular Weight356.57 g/mol
Exact Mass356.29
IUPAC Name1-fluoro-2-(2,3,3-trimethylbutan-2-yl)-3-[(4Z,6Z)-3,4,8-trimethylnona-1,4,6-trien-2-yl]benzene
SMILESC=C(c1cccc(F)c1C(C)(C)C(C)(C)C)C(C)/C(C)=C\C=C/C(C)C
InChIInChI=1S/C25H37F/c1-17(2)13-11-14-18(3)19(4)20(5)21-15-12-16-22(26)23(21)25(9,10)24(6,7)8/h11-17,19H,5H2,1-4,6-10H3/b13-11-,18-14-
InChIKeyKJVSXTBREVIVDJ-NRLBWGGFSA-N
XLogP7.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.57
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-fluoro-2-(2,3,3-trimethylbutan-2-yl)-3-[(4Z,6Z)-3,4,8-trimethylnona-1,4,6-trien-2-yl]benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-but-1-en-2-yl-3-fluoro-2-(2,3,3-trimethylbutan-2-yl)benzene
CID 146429724
1-(2-tert-butyl-3-fluorophenyl)ethenamine
CID 121406130
(NE)-N-[2-(2,6-difluorophenyl)-2-methylpropylidene]hydroxylamine
CID 170017589
(2E,4Z)-3,7-dimethyl-2-[1-[3-methyl-2-(2,3,3-trimethylbutan-2-yl)phenyl]ethenyl]octa-2,4,6-trien-1-amine
CID 155396040
1,3-difluoro-2-(2-methyl-3-methylidenepentan-2-yl)benzene
CID 168948597
2-propan-2-yl-1,3-bis(prop-1-en-2-yl)benzene
CID 141209236
2-tert-butyl-1-fluoro-3-(2-methylprop-1-enyl)benzene
CID 168724757
2-tert-butyl-3-fluorobenzamide
CID 118328410
2-tert-butyl-1-fluoro-3-(1,1,3,3,3-pentadeuterioprop-1-en-2-yl)benzene
CID 168724784
4-(2,6-difluorophenyl)-2,6-dimethylheptan-4-ol
CID 114865092
2-(2,6-difluorophenyl)hex-5-en-2-ol
CID 104656171
2-(2,6-difluorophenyl)-2-(prop-2-enylamino)propanoic acid
CID 61341231

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2-(2,3,3-trimethylbutan-2-yl)-3-[(4Z,6Z)-3,4,8-trimethylnona-1,4,6-trien-2-yl]benzene?
The IUPAC name of 1-fluoro-2-(2,3,3-trimethylbutan-2-yl)-3-[(4Z,6Z)-3,4,8-trimethylnona-1,4,6-trien-2-yl]benzene (CID 166648060) is 1-fluoro-2-(2,3,3-trimethylbutan-2-yl)-3-[(4Z,6Z)-3,4,8-trimethylnona-1,4,6-trien-2-yl]benzene.
What is the SMILES notation for 1-fluoro-2-(2,3,3-trimethylbutan-2-yl)-3-[(4Z,6Z)-3,4,8-trimethylnona-1,4,6-trien-2-yl]benzene?
The canonical SMILES for 1-fluoro-2-(2,3,3-trimethylbutan-2-yl)-3-[(4Z,6Z)-3,4,8-trimethylnona-1,4,6-trien-2-yl]benzene is C=C(c1cccc(F)c1C(C)(C)C(C)(C)C)C(C)/C(C)=C\C=C/C(C)C.
What is the InChIKey of 1-fluoro-2-(2,3,3-trimethylbutan-2-yl)-3-[(4Z,6Z)-3,4,8-trimethylnona-1,4,6-trien-2-yl]benzene?
The InChIKey is KJVSXTBREVIVDJ-NRLBWGGFSA-N. The full InChI is InChI=1S/C25H37F/c1-17(2)13-11-14-18(3)19(4)20(5)21-15-12-16-22(26)23(21)25(9,10)24(6,7)8/h11-17,19H,5H2,1-4,6-10H3/b13-11-,18-14-.
What are the key properties of 1-fluoro-2-(2,3,3-trimethylbutan-2-yl)-3-[(4Z,6Z)-3,4,8-trimethylnona-1,4,6-trien-2-yl]benzene?
1-fluoro-2-(2,3,3-trimethylbutan-2-yl)-3-[(4Z,6Z)-3,4,8-trimethylnona-1,4,6-trien-2-yl]benzene has a molecular weight of 356.57 g/mol, XLogP of 7.96, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-(2,3,3-trimethylbutan-2-yl)-3-[(4Z,6Z)-3,4,8-trimethylnona-1,4,6-trien-2-yl]benzene is sourced from PubChem (CID 166648060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).