1-but-3-enyl-2-(difluoromethyl)-3-fluoro-4-(4-methylcyclohexa-1,5-dien-1-yl)benzene

C18H19F3 — CID 143115011

IUPAC1-but-3-enyl-2-(difluoromethyl)-3-fluoro-4-(4-methylcyclohexa-1,5-dien-1-yl)benzene
SMILESC=CCCc1ccc(C2=CCC(C)C=C2)c(F)c1C(F)F
InChIInChI=1S/C18H19F3/c1-3-4-5-14-10-11-15(17(19)16(14)18(20)21)13-8-6-12(2)7-9-13/h3,6,8-12,18H,1,4-5,7H2,2H3
InChIKeySOIMPVMKOGIKCM-UHFFFAOYSA-N
MW292.34 g/mol
LogP5.86
Rot. Bonds5

About 1-but-3-enyl-2-(difluoromethyl)-3-fluoro-4-(4-methylcyclohexa-1,5-dien-1-yl)benzene

1-but-3-enyl-2-(difluoromethyl)-3-fluoro-4-(4-methylcyclohexa-1,5-dien-1-yl)benzene (PubChem CID 143115011) has the molecular formula C18H19F3 and a molecular weight of 292.34 g/mol. Its IUPAC name is 1-but-3-enyl-2-(difluoromethyl)-3-fluoro-4-(4-methylcyclohexa-1,5-dien-1-yl)benzene.

Molecular Properties

Compound Name1-but-3-enyl-2-(difluoromethyl)-3-fluoro-4-(4-methylcyclohexa-1,5-dien-1-yl)benzene
PubChem CID143115011
Molecular FormulaC18H19F3
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Name1-but-3-enyl-2-(difluoromethyl)-3-fluoro-4-(4-methylcyclohexa-1,5-dien-1-yl)benzene
SMILESC=CCCc1ccc(C2=CCC(C)C=C2)c(F)c1C(F)F
InChIInChI=1S/C18H19F3/c1-3-4-5-14-10-11-15(17(19)16(14)18(20)21)13-8-6-12(2)7-9-13/h3,6,8-12,18H,1,4-5,7H2,2H3
InChIKeySOIMPVMKOGIKCM-UHFFFAOYSA-N
XLogP5.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.34
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-but-3-enyl-2-(difluoromethyl)-3-fluoro-4-(4-methylcyclohexa-1,5-dien-1-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

Frequently Asked Questions

What is the IUPAC name of 1-but-3-enyl-2-(difluoromethyl)-3-fluoro-4-(4-methylcyclohexa-1,5-dien-1-yl)benzene?
The IUPAC name of 1-but-3-enyl-2-(difluoromethyl)-3-fluoro-4-(4-methylcyclohexa-1,5-dien-1-yl)benzene (CID 143115011) is 1-but-3-enyl-2-(difluoromethyl)-3-fluoro-4-(4-methylcyclohexa-1,5-dien-1-yl)benzene.
What is the SMILES notation for 1-but-3-enyl-2-(difluoromethyl)-3-fluoro-4-(4-methylcyclohexa-1,5-dien-1-yl)benzene?
The canonical SMILES for 1-but-3-enyl-2-(difluoromethyl)-3-fluoro-4-(4-methylcyclohexa-1,5-dien-1-yl)benzene is C=CCCc1ccc(C2=CCC(C)C=C2)c(F)c1C(F)F.
What is the InChIKey of 1-but-3-enyl-2-(difluoromethyl)-3-fluoro-4-(4-methylcyclohexa-1,5-dien-1-yl)benzene?
The InChIKey is SOIMPVMKOGIKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3/c1-3-4-5-14-10-11-15(17(19)16(14)18(20)21)13-8-6-12(2)7-9-13/h3,6,8-12,18H,1,4-5,7H2,2H3.
What are the key properties of 1-but-3-enyl-2-(difluoromethyl)-3-fluoro-4-(4-methylcyclohexa-1,5-dien-1-yl)benzene?
1-but-3-enyl-2-(difluoromethyl)-3-fluoro-4-(4-methylcyclohexa-1,5-dien-1-yl)benzene has a molecular weight of 292.34 g/mol, XLogP of 5.86, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-enyl-2-(difluoromethyl)-3-fluoro-4-(4-methylcyclohexa-1,5-dien-1-yl)benzene is sourced from PubChem (CID 143115011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).