2-chloro-1-fluoro-4-[(E)-3-methylbut-1-enyl]benzene

C11H12ClF — CID 20771904

IUPAC2-chloro-1-fluoro-4-[(E)-3-methylbut-1-enyl]benzene
SMILESCC(C)/C=C/c1ccc(F)c(Cl)c1
InChIInChI=1S/C11H12ClF/c1-8(2)3-4-9-5-6-11(13)10(12)7-9/h3-8H,1-2H3/b4-3+
InChIKeyGWRFCSNQRPSRBK-ONEGZZNKSA-N
MW198.67 g/mol
LogP4.15
Rot. Bonds2

About 2-chloro-1-fluoro-4-[(E)-3-methylbut-1-enyl]benzene

2-chloro-1-fluoro-4-[(E)-3-methylbut-1-enyl]benzene (PubChem CID 20771904) has the molecular formula C11H12ClF and a molecular weight of 198.67 g/mol. Its IUPAC name is 2-chloro-1-fluoro-4-[(E)-3-methylbut-1-enyl]benzene.

Molecular Properties

Compound Name2-chloro-1-fluoro-4-[(E)-3-methylbut-1-enyl]benzene
PubChem CID20771904
Molecular FormulaC11H12ClF
Molecular Weight198.67 g/mol
Exact Mass198.06
IUPAC Name2-chloro-1-fluoro-4-[(E)-3-methylbut-1-enyl]benzene
SMILESCC(C)/C=C/c1ccc(F)c(Cl)c1
InChIInChI=1S/C11H12ClF/c1-8(2)3-4-9-5-6-11(13)10(12)7-9/h3-8H,1-2H3/b4-3+
InChIKeyGWRFCSNQRPSRBK-ONEGZZNKSA-N
XLogP4.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.67
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-fluoro-4-[(E)-3-methylbut-1-enyl]benzene?
The IUPAC name of 2-chloro-1-fluoro-4-[(E)-3-methylbut-1-enyl]benzene (CID 20771904) is 2-chloro-1-fluoro-4-[(E)-3-methylbut-1-enyl]benzene.
What is the SMILES notation for 2-chloro-1-fluoro-4-[(E)-3-methylbut-1-enyl]benzene?
The canonical SMILES for 2-chloro-1-fluoro-4-[(E)-3-methylbut-1-enyl]benzene is CC(C)/C=C/c1ccc(F)c(Cl)c1.
What is the InChIKey of 2-chloro-1-fluoro-4-[(E)-3-methylbut-1-enyl]benzene?
The InChIKey is GWRFCSNQRPSRBK-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H12ClF/c1-8(2)3-4-9-5-6-11(13)10(12)7-9/h3-8H,1-2H3/b4-3+.
What are the key properties of 2-chloro-1-fluoro-4-[(E)-3-methylbut-1-enyl]benzene?
2-chloro-1-fluoro-4-[(E)-3-methylbut-1-enyl]benzene has a molecular weight of 198.67 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-fluoro-4-[(E)-3-methylbut-1-enyl]benzene is sourced from PubChem (CID 20771904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).