1-chloro-3-fluoro-2-[(1E)-3-methylbuta-1,3-dienyl]benzene

C11H10ClF — CID 71486069

IUPAC1-chloro-3-fluoro-2-[(1E)-3-methylbuta-1,3-dienyl]benzene
SMILESC=C(C)/C=C/c1c(F)cccc1Cl
InChIInChI=1S/C11H10ClF/c1-8(2)6-7-9-10(12)4-3-5-11(9)13/h3-7H,1H2,2H3/b7-6+
InChIKeyXQQSLANNYPMXLT-VOTSOKGWSA-N
MW196.65 g/mol
LogP4.07
Rot. Bonds2

About 1-chloro-3-fluoro-2-[(1E)-3-methylbuta-1,3-dienyl]benzene

1-chloro-3-fluoro-2-[(1E)-3-methylbuta-1,3-dienyl]benzene (PubChem CID 71486069) has the molecular formula C11H10ClF and a molecular weight of 196.65 g/mol. Its IUPAC name is 1-chloro-3-fluoro-2-[(1E)-3-methylbuta-1,3-dienyl]benzene.

Molecular Properties

Compound Name1-chloro-3-fluoro-2-[(1E)-3-methylbuta-1,3-dienyl]benzene
PubChem CID71486069
Molecular FormulaC11H10ClF
Molecular Weight196.65 g/mol
Exact Mass196.05
IUPAC Name1-chloro-3-fluoro-2-[(1E)-3-methylbuta-1,3-dienyl]benzene
SMILESC=C(C)/C=C/c1c(F)cccc1Cl
InChIInChI=1S/C11H10ClF/c1-8(2)6-7-9-10(12)4-3-5-11(9)13/h3-7H,1H2,2H3/b7-6+
InChIKeyXQQSLANNYPMXLT-VOTSOKGWSA-N
XLogP4.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.65
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-chloro-3-fluoro-2-[(1E)-3-methylbuta-1,3-dienyl]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

4-Chlorotoluene
CID 7810
2,4-Dichlorotoluene
CID 7254
1-Chloro-4-(trifluoromethyl)benzene
CID 7394
2-Chlorotoluene
CID 7238
2-Chlorobiphenyl
CID 249266
3-Chlorotoluene
CID 7931
2-Chlorostyrene
CID 14906
2,2'-Dichlorobiphenyl
CID 25622
4-Chlorostyrene
CID 14085
1-Chloro-2-(trifluoromethyl)benzene
CID 6921
2-Chlorobenzyl chloride
CID 11906
2,6-Dichlorotoluene
CID 8368

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-fluoro-2-[(1E)-3-methylbuta-1,3-dienyl]benzene?
The IUPAC name of 1-chloro-3-fluoro-2-[(1E)-3-methylbuta-1,3-dienyl]benzene (CID 71486069) is 1-chloro-3-fluoro-2-[(1E)-3-methylbuta-1,3-dienyl]benzene.
What is the SMILES notation for 1-chloro-3-fluoro-2-[(1E)-3-methylbuta-1,3-dienyl]benzene?
The canonical SMILES for 1-chloro-3-fluoro-2-[(1E)-3-methylbuta-1,3-dienyl]benzene is C=C(C)/C=C/c1c(F)cccc1Cl.
What is the InChIKey of 1-chloro-3-fluoro-2-[(1E)-3-methylbuta-1,3-dienyl]benzene?
The InChIKey is XQQSLANNYPMXLT-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H10ClF/c1-8(2)6-7-9-10(12)4-3-5-11(9)13/h3-7H,1H2,2H3/b7-6+.
What are the key properties of 1-chloro-3-fluoro-2-[(1E)-3-methylbuta-1,3-dienyl]benzene?
1-chloro-3-fluoro-2-[(1E)-3-methylbuta-1,3-dienyl]benzene has a molecular weight of 196.65 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-fluoro-2-[(1E)-3-methylbuta-1,3-dienyl]benzene is sourced from PubChem (CID 71486069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).