1-[3-chloro-4-fluoro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanol

C9H4ClF7O — CID 89152672

IUPAC1-[3-chloro-4-fluoro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanol
SMILESOC(c1cc(Cl)c(F)c(C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C9H4ClF7O/c10-5-2-3(7(18)9(15,16)17)1-4(6(5)11)8(12,13)14/h1-2,7,18H
InChIKeyAVZVMLIBDVUWKS-UHFFFAOYSA-N
MW296.57 g/mol
LogP4.09
Rot. Bonds1

About 1-[3-chloro-4-fluoro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanol

1-[3-chloro-4-fluoro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanol (PubChem CID 89152672) has the molecular formula C9H4ClF7O and a molecular weight of 296.57 g/mol. Its IUPAC name is 1-[3-chloro-4-fluoro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name1-[3-chloro-4-fluoro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanol
PubChem CID89152672
Molecular FormulaC9H4ClF7O
Molecular Weight296.57 g/mol
Exact Mass295.98
IUPAC Name1-[3-chloro-4-fluoro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanol
SMILESOC(c1cc(Cl)c(F)c(C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C9H4ClF7O/c10-5-2-3(7(18)9(15,16)17)1-4(6(5)11)8(12,13)14/h1-2,7,18H
InChIKeyAVZVMLIBDVUWKS-UHFFFAOYSA-N
XLogP4.09
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.57
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-fluoro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanol?
The IUPAC name of 1-[3-chloro-4-fluoro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanol (CID 89152672) is 1-[3-chloro-4-fluoro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanol.
What is the SMILES notation for 1-[3-chloro-4-fluoro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanol?
The canonical SMILES for 1-[3-chloro-4-fluoro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanol is OC(c1cc(Cl)c(F)c(C(F)(F)F)c1)C(F)(F)F.
What is the InChIKey of 1-[3-chloro-4-fluoro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanol?
The InChIKey is AVZVMLIBDVUWKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4ClF7O/c10-5-2-3(7(18)9(15,16)17)1-4(6(5)11)8(12,13)14/h1-2,7,18H.
What are the key properties of 1-[3-chloro-4-fluoro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanol?
1-[3-chloro-4-fluoro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanol has a molecular weight of 296.57 g/mol, XLogP of 4.09, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-fluoro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanol is sourced from PubChem (CID 89152672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).