1-chloro-4-[5-methoxy-2-(trifluoromethyl)phenyl]-2-(2,2,2-trifluoroethyl)benzene

C16H11ClF6O — CID 90888371

IUPAC1-chloro-4-[5-methoxy-2-(trifluoromethyl)phenyl]-2-(2,2,2-trifluoroethyl)benzene
SMILESCOc1ccc(C(F)(F)F)c(-c2ccc(Cl)c(CC(F)(F)F)c2)c1
InChIInChI=1S/C16H11ClF6O/c1-24-11-3-4-13(16(21,22)23)12(7-11)9-2-5-14(17)10(6-9)8-15(18,19)20/h2-7H,8H2,1H3
InChIKeyHYYFABFMSKPACN-UHFFFAOYSA-N
MW368.70 g/mol
LogP6.14
Rot. Bonds3

About 1-chloro-4-[5-methoxy-2-(trifluoromethyl)phenyl]-2-(2,2,2-trifluoroethyl)benzene

1-chloro-4-[5-methoxy-2-(trifluoromethyl)phenyl]-2-(2,2,2-trifluoroethyl)benzene (PubChem CID 90888371) has the molecular formula C16H11ClF6O and a molecular weight of 368.70 g/mol. Its IUPAC name is 1-chloro-4-[5-methoxy-2-(trifluoromethyl)phenyl]-2-(2,2,2-trifluoroethyl)benzene.

Molecular Properties

Compound Name1-chloro-4-[5-methoxy-2-(trifluoromethyl)phenyl]-2-(2,2,2-trifluoroethyl)benzene
PubChem CID90888371
Molecular FormulaC16H11ClF6O
Molecular Weight368.70 g/mol
Exact Mass368.04
IUPAC Name1-chloro-4-[5-methoxy-2-(trifluoromethyl)phenyl]-2-(2,2,2-trifluoroethyl)benzene
SMILESCOc1ccc(C(F)(F)F)c(-c2ccc(Cl)c(CC(F)(F)F)c2)c1
InChIInChI=1S/C16H11ClF6O/c1-24-11-3-4-13(16(21,22)23)12(7-11)9-2-5-14(17)10(6-9)8-15(18,19)20/h2-7H,8H2,1H3
InChIKeyHYYFABFMSKPACN-UHFFFAOYSA-N
XLogP6.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.70
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[5-methoxy-2-(trifluoromethyl)phenyl]-2-(2,2,2-trifluoroethyl)benzene?
The IUPAC name of 1-chloro-4-[5-methoxy-2-(trifluoromethyl)phenyl]-2-(2,2,2-trifluoroethyl)benzene (CID 90888371) is 1-chloro-4-[5-methoxy-2-(trifluoromethyl)phenyl]-2-(2,2,2-trifluoroethyl)benzene.
What is the SMILES notation for 1-chloro-4-[5-methoxy-2-(trifluoromethyl)phenyl]-2-(2,2,2-trifluoroethyl)benzene?
The canonical SMILES for 1-chloro-4-[5-methoxy-2-(trifluoromethyl)phenyl]-2-(2,2,2-trifluoroethyl)benzene is COc1ccc(C(F)(F)F)c(-c2ccc(Cl)c(CC(F)(F)F)c2)c1.
What is the InChIKey of 1-chloro-4-[5-methoxy-2-(trifluoromethyl)phenyl]-2-(2,2,2-trifluoroethyl)benzene?
The InChIKey is HYYFABFMSKPACN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF6O/c1-24-11-3-4-13(16(21,22)23)12(7-11)9-2-5-14(17)10(6-9)8-15(18,19)20/h2-7H,8H2,1H3.
What are the key properties of 1-chloro-4-[5-methoxy-2-(trifluoromethyl)phenyl]-2-(2,2,2-trifluoroethyl)benzene?
1-chloro-4-[5-methoxy-2-(trifluoromethyl)phenyl]-2-(2,2,2-trifluoroethyl)benzene has a molecular weight of 368.70 g/mol, XLogP of 6.14, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[5-methoxy-2-(trifluoromethyl)phenyl]-2-(2,2,2-trifluoroethyl)benzene is sourced from PubChem (CID 90888371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).