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

C56H44ClF19O2 — CID 91213725

IUPAC3-[3-[3,5-bis(trifluoromethyl)phenyl]-5-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;3-[3-[3,5-bis(trifluoromethyl)phenyl]-5-[3-fluoro-5-(trifluoromethyl)phenyl]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(C(F)(F)F)c2)c1.CC(=O)C(CC(C)C)c1cc(-c2cc(F)cc(C(F)(F)F)c2)cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C28H22ClF9O.C28H22F10O/c1-14(2)6-23(15(3)39)20-8-17(16-4-5-25(29)24(12-16)28(36,37)38)7-18(9-20)19-10-21(26(30,31)32)13-22(11-19)27(33,34)35;1-14(2)4-25(15(3)39)20-6-16(18-8-21(26(30,31)32)12-22(9-18)27(33,34)35)5-17(7-20)19-10-23(28(36,37)38)13-24(29)11-19/h4-5,7-14,23H,6H2,1-3H3;5-14,25H,4H2,1-3H3
InChIKeyAXYDXXKRJQEWIA-UHFFFAOYSA-N
MW1145.38 g/mol
LogP20.38
Rot. Bonds12

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

3-[3-[3,5-bis(trifluoromethyl)phenyl]-5-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;3-[3-[3,5-bis(trifluoromethyl)phenyl]-5-[3-fluoro-5-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one (PubChem CID 91213725) has the molecular formula C56H44ClF19O2 and a molecular weight of 1145.38 g/mol. Its IUPAC name is 3-[3-[3,5-bis(trifluoromethyl)phenyl]-5-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;3-[3-[3,5-bis(trifluoromethyl)phenyl]-5-[3-fluoro-5-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one.

Molecular Properties

Compound Name3-[3-[3,5-bis(trifluoromethyl)phenyl]-5-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;3-[3-[3,5-bis(trifluoromethyl)phenyl]-5-[3-fluoro-5-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one
PubChem CID91213725
Molecular FormulaC56H44ClF19O2
Molecular Weight1145.38 g/mol
Exact Mass1144.27
IUPAC Name3-[3-[3,5-bis(trifluoromethyl)phenyl]-5-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;3-[3-[3,5-bis(trifluoromethyl)phenyl]-5-[3-fluoro-5-(trifluoromethyl)phenyl]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(C(F)(F)F)c2)c1.CC(=O)C(CC(C)C)c1cc(-c2cc(F)cc(C(F)(F)F)c2)cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C28H22ClF9O.C28H22F10O/c1-14(2)6-23(15(3)39)20-8-17(16-4-5-25(29)24(12-16)28(36,37)38)7-18(9-20)19-10-21(26(30,31)32)13-22(11-19)27(33,34)35;1-14(2)4-25(15(3)39)20-6-16(18-8-21(26(30,31)32)12-22(9-18)27(33,34)35)5-17(7-20)19-10-23(28(36,37)38)13-24(29)11-19/h4-5,7-14,23H,6H2,1-3H3;5-14,25H,4H2,1-3H3
InChIKeyAXYDXXKRJQEWIA-UHFFFAOYSA-N
XLogP20.38
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001145.38
LogP ≤ 520.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-[3-[3,5-bis(trifluoromethyl)phenyl]-5-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;3-[3-[3,5-bis(trifluoromethyl)phenyl]-5-[3-fluoro-5-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[3,5-bis(trifluoromethyl)phenyl]-5-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;3-[3-[3,5-bis(trifluoromethyl)phenyl]-5-[3-fluoro-5-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one?
The IUPAC name of 3-[3-[3,5-bis(trifluoromethyl)phenyl]-5-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;3-[3-[3,5-bis(trifluoromethyl)phenyl]-5-[3-fluoro-5-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one (CID 91213725) is 3-[3-[3,5-bis(trifluoromethyl)phenyl]-5-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;3-[3-[3,5-bis(trifluoromethyl)phenyl]-5-[3-fluoro-5-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one.
What is the SMILES notation for 3-[3-[3,5-bis(trifluoromethyl)phenyl]-5-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;3-[3-[3,5-bis(trifluoromethyl)phenyl]-5-[3-fluoro-5-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one?
The canonical SMILES for 3-[3-[3,5-bis(trifluoromethyl)phenyl]-5-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;3-[3-[3,5-bis(trifluoromethyl)phenyl]-5-[3-fluoro-5-(trifluoromethyl)phenyl]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(C(F)(F)F)c2)c1.CC(=O)C(CC(C)C)c1cc(-c2cc(F)cc(C(F)(F)F)c2)cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1.
What is the InChIKey of 3-[3-[3,5-bis(trifluoromethyl)phenyl]-5-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;3-[3-[3,5-bis(trifluoromethyl)phenyl]-5-[3-fluoro-5-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one?
The InChIKey is AXYDXXKRJQEWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClF9O.C28H22F10O/c1-14(2)6-23(15(3)39)20-8-17(16-4-5-25(29)24(12-16)28(36,37)38)7-18(9-20)19-10-21(26(30,31)32)13-22(11-19)27(33,34)35;1-14(2)4-25(15(3)39)20-6-16(18-8-21(26(30,31)32)12-22(9-18)27(33,34)35)5-17(7-20)19-10-23(28(36,37)38)13-24(29)11-19/h4-5,7-14,23H,6H2,1-3H3;5-14,25H,4H2,1-3H3.
What are the key properties of 3-[3-[3,5-bis(trifluoromethyl)phenyl]-5-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;3-[3-[3,5-bis(trifluoromethyl)phenyl]-5-[3-fluoro-5-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one?
3-[3-[3,5-bis(trifluoromethyl)phenyl]-5-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;3-[3-[3,5-bis(trifluoromethyl)phenyl]-5-[3-fluoro-5-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one has a molecular weight of 1145.38 g/mol, XLogP of 20.38, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3,5-bis(trifluoromethyl)phenyl]-5-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one;3-[3-[3,5-bis(trifluoromethyl)phenyl]-5-[3-fluoro-5-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one is sourced from PubChem (CID 91213725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).