1-(2-chloroethyl)-3,4-difluoro-2-methylbenzene

C9H9ClF2 — CID 130139628

IUPAC1-(2-chloroethyl)-3,4-difluoro-2-methylbenzene
SMILESCc1c(CCCl)ccc(F)c1F
InChIInChI=1S/C9H9ClF2/c1-6-7(4-5-10)2-3-8(11)9(6)12/h2-3H,4-5H2,1H3
InChIKeyAXJJVDVTRHIRGN-UHFFFAOYSA-N
MW190.62 g/mol
LogP3.05
Rot. Bonds2

About 1-(2-chloroethyl)-3,4-difluoro-2-methylbenzene

1-(2-chloroethyl)-3,4-difluoro-2-methylbenzene (PubChem CID 130139628) has the molecular formula C9H9ClF2 and a molecular weight of 190.62 g/mol. Its IUPAC name is 1-(2-chloroethyl)-3,4-difluoro-2-methylbenzene.

Molecular Properties

Compound Name1-(2-chloroethyl)-3,4-difluoro-2-methylbenzene
PubChem CID130139628
Molecular FormulaC9H9ClF2
Molecular Weight190.62 g/mol
Exact Mass190.04
IUPAC Name1-(2-chloroethyl)-3,4-difluoro-2-methylbenzene
SMILESCc1c(CCCl)ccc(F)c1F
InChIInChI=1S/C9H9ClF2/c1-6-7(4-5-10)2-3-8(11)9(6)12/h2-3H,4-5H2,1H3
InChIKeyAXJJVDVTRHIRGN-UHFFFAOYSA-N
XLogP3.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.62
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-3,4-difluoro-2-methylbenzene?
The IUPAC name of 1-(2-chloroethyl)-3,4-difluoro-2-methylbenzene (CID 130139628) is 1-(2-chloroethyl)-3,4-difluoro-2-methylbenzene.
What is the SMILES notation for 1-(2-chloroethyl)-3,4-difluoro-2-methylbenzene?
The canonical SMILES for 1-(2-chloroethyl)-3,4-difluoro-2-methylbenzene is Cc1c(CCCl)ccc(F)c1F.
What is the InChIKey of 1-(2-chloroethyl)-3,4-difluoro-2-methylbenzene?
The InChIKey is AXJJVDVTRHIRGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClF2/c1-6-7(4-5-10)2-3-8(11)9(6)12/h2-3H,4-5H2,1H3.
What are the key properties of 1-(2-chloroethyl)-3,4-difluoro-2-methylbenzene?
1-(2-chloroethyl)-3,4-difluoro-2-methylbenzene has a molecular weight of 190.62 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-3,4-difluoro-2-methylbenzene is sourced from PubChem (CID 130139628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).