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

C9H8ClF3O — CID 18700110

IUPAC1-chloro-3-methyl-2-(2,2,2-trifluoroethoxy)benzene
SMILESCc1cccc(Cl)c1OCC(F)(F)F
InChIInChI=1S/C9H8ClF3O/c1-6-3-2-4-7(10)8(6)14-5-9(11,12)13/h2-4H,5H2,1H3
InChIKeyMRXFCFBKBFPKAK-UHFFFAOYSA-N
MW224.61 g/mol
LogP3.59
Rot. Bonds2

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

1-chloro-3-methyl-2-(2,2,2-trifluoroethoxy)benzene (PubChem CID 18700110) has the molecular formula C9H8ClF3O and a molecular weight of 224.61 g/mol. Its IUPAC name is 1-chloro-3-methyl-2-(2,2,2-trifluoroethoxy)benzene.

Molecular Properties

Compound Name1-chloro-3-methyl-2-(2,2,2-trifluoroethoxy)benzene
PubChem CID18700110
Molecular FormulaC9H8ClF3O
Molecular Weight224.61 g/mol
Exact Mass224.02
IUPAC Name1-chloro-3-methyl-2-(2,2,2-trifluoroethoxy)benzene
SMILESCc1cccc(Cl)c1OCC(F)(F)F
InChIInChI=1S/C9H8ClF3O/c1-6-3-2-4-7(10)8(6)14-5-9(11,12)13/h2-4H,5H2,1H3
InChIKeyMRXFCFBKBFPKAK-UHFFFAOYSA-N
XLogP3.59
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.61
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-methyl-2-(2,2,2-trifluoroethoxy)benzene?
The IUPAC name of 1-chloro-3-methyl-2-(2,2,2-trifluoroethoxy)benzene (CID 18700110) is 1-chloro-3-methyl-2-(2,2,2-trifluoroethoxy)benzene.
What is the SMILES notation for 1-chloro-3-methyl-2-(2,2,2-trifluoroethoxy)benzene?
The canonical SMILES for 1-chloro-3-methyl-2-(2,2,2-trifluoroethoxy)benzene is Cc1cccc(Cl)c1OCC(F)(F)F.
What is the InChIKey of 1-chloro-3-methyl-2-(2,2,2-trifluoroethoxy)benzene?
The InChIKey is MRXFCFBKBFPKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClF3O/c1-6-3-2-4-7(10)8(6)14-5-9(11,12)13/h2-4H,5H2,1H3.
What are the key properties of 1-chloro-3-methyl-2-(2,2,2-trifluoroethoxy)benzene?
1-chloro-3-methyl-2-(2,2,2-trifluoroethoxy)benzene has a molecular weight of 224.61 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-methyl-2-(2,2,2-trifluoroethoxy)benzene is sourced from PubChem (CID 18700110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).