3-chloro-1-(difluoromethyl)-4-fluoro-2-methylbenzene

C8H6ClF3 — CID 130776741

IUPAC3-chloro-1-(difluoromethyl)-4-fluoro-2-methylbenzene
SMILESCc1c(C(F)F)ccc(F)c1Cl
InChIInChI=1S/C8H6ClF3/c1-4-5(8(11)12)2-3-6(10)7(4)9/h2-3,8H,1H3
InChIKeyCECRZWPCTORLJJ-UHFFFAOYSA-N
MW194.58 g/mol
LogP3.73
Rot. Bonds1

About 3-chloro-1-(difluoromethyl)-4-fluoro-2-methylbenzene

3-chloro-1-(difluoromethyl)-4-fluoro-2-methylbenzene (PubChem CID 130776741) has the molecular formula C8H6ClF3 and a molecular weight of 194.58 g/mol. Its IUPAC name is 3-chloro-1-(difluoromethyl)-4-fluoro-2-methylbenzene.

Molecular Properties

Compound Name3-chloro-1-(difluoromethyl)-4-fluoro-2-methylbenzene
PubChem CID130776741
Molecular FormulaC8H6ClF3
Molecular Weight194.58 g/mol
Exact Mass194.01
IUPAC Name3-chloro-1-(difluoromethyl)-4-fluoro-2-methylbenzene
SMILESCc1c(C(F)F)ccc(F)c1Cl
InChIInChI=1S/C8H6ClF3/c1-4-5(8(11)12)2-3-6(10)7(4)9/h2-3,8H,1H3
InChIKeyCECRZWPCTORLJJ-UHFFFAOYSA-N
XLogP3.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.58
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(difluoromethyl)-4-fluoro-2-methylbenzene?
The IUPAC name of 3-chloro-1-(difluoromethyl)-4-fluoro-2-methylbenzene (CID 130776741) is 3-chloro-1-(difluoromethyl)-4-fluoro-2-methylbenzene.
What is the SMILES notation for 3-chloro-1-(difluoromethyl)-4-fluoro-2-methylbenzene?
The canonical SMILES for 3-chloro-1-(difluoromethyl)-4-fluoro-2-methylbenzene is Cc1c(C(F)F)ccc(F)c1Cl.
What is the InChIKey of 3-chloro-1-(difluoromethyl)-4-fluoro-2-methylbenzene?
The InChIKey is CECRZWPCTORLJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClF3/c1-4-5(8(11)12)2-3-6(10)7(4)9/h2-3,8H,1H3.
What are the key properties of 3-chloro-1-(difluoromethyl)-4-fluoro-2-methylbenzene?
3-chloro-1-(difluoromethyl)-4-fluoro-2-methylbenzene has a molecular weight of 194.58 g/mol, XLogP of 3.73, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(difluoromethyl)-4-fluoro-2-methylbenzene is sourced from PubChem (CID 130776741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).