1-chloro-3-fluoro-4-methyl-2-(2,2,2-trifluoroethoxy)benzene

C9H7ClF4O — CID 146293234

IUPAC1-chloro-3-fluoro-4-methyl-2-(2,2,2-trifluoroethoxy)benzene
SMILESCc1ccc(Cl)c(OCC(F)(F)F)c1F
InChIInChI=1S/C9H7ClF4O/c1-5-2-3-6(10)8(7(5)11)15-4-9(12,13)14/h2-3H,4H2,1H3
InChIKeyMELYDHBCMKJZNQ-UHFFFAOYSA-N
MW242.60 g/mol
LogP3.73
Rot. Bonds2

About 1-chloro-3-fluoro-4-methyl-2-(2,2,2-trifluoroethoxy)benzene

1-chloro-3-fluoro-4-methyl-2-(2,2,2-trifluoroethoxy)benzene (PubChem CID 146293234) has the molecular formula C9H7ClF4O and a molecular weight of 242.60 g/mol. Its IUPAC name is 1-chloro-3-fluoro-4-methyl-2-(2,2,2-trifluoroethoxy)benzene.

Molecular Properties

Compound Name1-chloro-3-fluoro-4-methyl-2-(2,2,2-trifluoroethoxy)benzene
PubChem CID146293234
Molecular FormulaC9H7ClF4O
Molecular Weight242.60 g/mol
Exact Mass242.01
IUPAC Name1-chloro-3-fluoro-4-methyl-2-(2,2,2-trifluoroethoxy)benzene
SMILESCc1ccc(Cl)c(OCC(F)(F)F)c1F
InChIInChI=1S/C9H7ClF4O/c1-5-2-3-6(10)8(7(5)11)15-4-9(12,13)14/h2-3H,4H2,1H3
InChIKeyMELYDHBCMKJZNQ-UHFFFAOYSA-N
XLogP3.73
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.60
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-fluoro-4-methyl-2-(2,2,2-trifluoroethoxy)benzene?
The IUPAC name of 1-chloro-3-fluoro-4-methyl-2-(2,2,2-trifluoroethoxy)benzene (CID 146293234) is 1-chloro-3-fluoro-4-methyl-2-(2,2,2-trifluoroethoxy)benzene.
What is the SMILES notation for 1-chloro-3-fluoro-4-methyl-2-(2,2,2-trifluoroethoxy)benzene?
The canonical SMILES for 1-chloro-3-fluoro-4-methyl-2-(2,2,2-trifluoroethoxy)benzene is Cc1ccc(Cl)c(OCC(F)(F)F)c1F.
What is the InChIKey of 1-chloro-3-fluoro-4-methyl-2-(2,2,2-trifluoroethoxy)benzene?
The InChIKey is MELYDHBCMKJZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF4O/c1-5-2-3-6(10)8(7(5)11)15-4-9(12,13)14/h2-3H,4H2,1H3.
What are the key properties of 1-chloro-3-fluoro-4-methyl-2-(2,2,2-trifluoroethoxy)benzene?
1-chloro-3-fluoro-4-methyl-2-(2,2,2-trifluoroethoxy)benzene has a molecular weight of 242.60 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-fluoro-4-methyl-2-(2,2,2-trifluoroethoxy)benzene is sourced from PubChem (CID 146293234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).