3-[3-[3,5-bis(trifluoromethyl)phenyl]-5-(4-chloro-3-fluorophenyl)phenyl]-5-methylhexan-2-one

C27H22ClF7O — CID 59004802

IUPAC3-[3-[3,5-bis(trifluoromethyl)phenyl]-5-(4-chloro-3-fluorophenyl)phenyl]-5-methylhexan-2-one
SMILESCC(=O)C(CC(C)C)c1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(-c2ccc(Cl)c(F)c2)c1
InChIInChI=1S/C27H22ClF7O/c1-14(2)6-23(15(3)36)20-8-17(16-4-5-24(28)25(29)12-16)7-18(9-20)19-10-21(26(30,31)32)13-22(11-19)27(33,34)35/h4-5,7-14,23H,6H2,1-3H3
InChIKeyXZBKIJXFEODYER-UHFFFAOYSA-N
MW530.91 g/mol
LogP9.57
Rot. Bonds6

About 3-[3-[3,5-bis(trifluoromethyl)phenyl]-5-(4-chloro-3-fluorophenyl)phenyl]-5-methylhexan-2-one

3-[3-[3,5-bis(trifluoromethyl)phenyl]-5-(4-chloro-3-fluorophenyl)phenyl]-5-methylhexan-2-one (PubChem CID 59004802) has the molecular formula C27H22ClF7O and a molecular weight of 530.91 g/mol. Its IUPAC name is 3-[3-[3,5-bis(trifluoromethyl)phenyl]-5-(4-chloro-3-fluorophenyl)phenyl]-5-methylhexan-2-one.

Molecular Properties

Compound Name3-[3-[3,5-bis(trifluoromethyl)phenyl]-5-(4-chloro-3-fluorophenyl)phenyl]-5-methylhexan-2-one
PubChem CID59004802
Molecular FormulaC27H22ClF7O
Molecular Weight530.91 g/mol
Exact Mass530.12
IUPAC Name3-[3-[3,5-bis(trifluoromethyl)phenyl]-5-(4-chloro-3-fluorophenyl)phenyl]-5-methylhexan-2-one
SMILESCC(=O)C(CC(C)C)c1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(-c2ccc(Cl)c(F)c2)c1
InChIInChI=1S/C27H22ClF7O/c1-14(2)6-23(15(3)36)20-8-17(16-4-5-24(28)25(29)12-16)7-18(9-20)19-10-21(26(30,31)32)13-22(11-19)27(33,34)35/h4-5,7-14,23H,6H2,1-3H3
InChIKeyXZBKIJXFEODYER-UHFFFAOYSA-N
XLogP9.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.91
LogP ≤ 59.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[3,5-bis(trifluoromethyl)phenyl]-5-(4-chloro-3-fluorophenyl)phenyl]-5-methylhexan-2-one?
The IUPAC name of 3-[3-[3,5-bis(trifluoromethyl)phenyl]-5-(4-chloro-3-fluorophenyl)phenyl]-5-methylhexan-2-one (CID 59004802) is 3-[3-[3,5-bis(trifluoromethyl)phenyl]-5-(4-chloro-3-fluorophenyl)phenyl]-5-methylhexan-2-one.
What is the SMILES notation for 3-[3-[3,5-bis(trifluoromethyl)phenyl]-5-(4-chloro-3-fluorophenyl)phenyl]-5-methylhexan-2-one?
The canonical SMILES for 3-[3-[3,5-bis(trifluoromethyl)phenyl]-5-(4-chloro-3-fluorophenyl)phenyl]-5-methylhexan-2-one is CC(=O)C(CC(C)C)c1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(-c2ccc(Cl)c(F)c2)c1.
What is the InChIKey of 3-[3-[3,5-bis(trifluoromethyl)phenyl]-5-(4-chloro-3-fluorophenyl)phenyl]-5-methylhexan-2-one?
The InChIKey is XZBKIJXFEODYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClF7O/c1-14(2)6-23(15(3)36)20-8-17(16-4-5-24(28)25(29)12-16)7-18(9-20)19-10-21(26(30,31)32)13-22(11-19)27(33,34)35/h4-5,7-14,23H,6H2,1-3H3.
What are the key properties of 3-[3-[3,5-bis(trifluoromethyl)phenyl]-5-(4-chloro-3-fluorophenyl)phenyl]-5-methylhexan-2-one?
3-[3-[3,5-bis(trifluoromethyl)phenyl]-5-(4-chloro-3-fluorophenyl)phenyl]-5-methylhexan-2-one has a molecular weight of 530.91 g/mol, XLogP of 9.57, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3,5-bis(trifluoromethyl)phenyl]-5-(4-chloro-3-fluorophenyl)phenyl]-5-methylhexan-2-one is sourced from PubChem (CID 59004802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).