bis[2-methyl-3,5-bis(trifluoromethyl)phenyl]methanone

C19H10F12O — CID 139698506

IUPACbis[2-methyl-3,5-bis(trifluoromethyl)phenyl]methanone
SMILESCc1c(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2C)cc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C19H10F12O/c1-7-11(3-9(16(20,21)22)5-13(7)18(26,27)28)15(32)12-4-10(17(23,24)25)6-14(8(12)2)19(29,30)31/h3-6H,1-2H3
InChIKeyYSVGXFWAZGWNRY-UHFFFAOYSA-N
MW482.26 g/mol
LogP7.61
Rot. Bonds2

About bis[2-methyl-3,5-bis(trifluoromethyl)phenyl]methanone

bis[2-methyl-3,5-bis(trifluoromethyl)phenyl]methanone (PubChem CID 139698506) has the molecular formula C19H10F12O and a molecular weight of 482.26 g/mol. Its IUPAC name is bis[2-methyl-3,5-bis(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Namebis[2-methyl-3,5-bis(trifluoromethyl)phenyl]methanone
PubChem CID139698506
Molecular FormulaC19H10F12O
Molecular Weight482.26 g/mol
Exact Mass482.05
IUPAC Namebis[2-methyl-3,5-bis(trifluoromethyl)phenyl]methanone
SMILESCc1c(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2C)cc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C19H10F12O/c1-7-11(3-9(16(20,21)22)5-13(7)18(26,27)28)15(32)12-4-10(17(23,24)25)6-14(8(12)2)19(29,30)31/h3-6H,1-2H3
InChIKeyYSVGXFWAZGWNRY-UHFFFAOYSA-N
XLogP7.61
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.26
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-methyl-3,5-bis(trifluoromethyl)benzoic acid
CID 53430558
(E)-3-[2-methyl-3,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid
CID 135743264
2,5-dimethyl-3-(trifluoromethyl)benzoic acid;ethane
CID 177201270
1-[3-hydroxy-2-methyl-5-(trifluoromethyl)phenyl]ethanone
CID 171027246
methyl 2-bromo-3,5-bis(trifluoromethyl)benzoate
CID 134645650
2-bromo-3,5-bis(trifluoromethyl)benzamide
CID 134640617
bis[3-fluoro-2-methyl-4-(trifluoromethyl)phenyl]methanone
CID 139698650
1-methoxy-2-methyl-3,5-bis(trifluoromethyl)benzene
CID 74891112
2-[2-ethyl-3,5-bis(trifluoromethyl)phenyl]-2-oxoacetic acid
CID 71651332
1-[3-ethyl-2-methyl-5-(trifluoromethyl)phenyl]ethanone
CID 131276925
3,5-bis(trifluoromethyl)benzoic acid;ethane
CID 143967931
1-[2,5-bis(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-one
CID 146009239

Frequently Asked Questions

What is the IUPAC name of bis[2-methyl-3,5-bis(trifluoromethyl)phenyl]methanone?
The IUPAC name of bis[2-methyl-3,5-bis(trifluoromethyl)phenyl]methanone (CID 139698506) is bis[2-methyl-3,5-bis(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for bis[2-methyl-3,5-bis(trifluoromethyl)phenyl]methanone?
The canonical SMILES for bis[2-methyl-3,5-bis(trifluoromethyl)phenyl]methanone is Cc1c(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2C)cc(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of bis[2-methyl-3,5-bis(trifluoromethyl)phenyl]methanone?
The InChIKey is YSVGXFWAZGWNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10F12O/c1-7-11(3-9(16(20,21)22)5-13(7)18(26,27)28)15(32)12-4-10(17(23,24)25)6-14(8(12)2)19(29,30)31/h3-6H,1-2H3.
What are the key properties of bis[2-methyl-3,5-bis(trifluoromethyl)phenyl]methanone?
bis[2-methyl-3,5-bis(trifluoromethyl)phenyl]methanone has a molecular weight of 482.26 g/mol, XLogP of 7.61, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-methyl-3,5-bis(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 139698506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).