bis[3-fluoro-2-methyl-4-(trifluoromethyl)phenyl]methanone

C17H10F8O — CID 139698650

IUPACbis[3-fluoro-2-methyl-4-(trifluoromethyl)phenyl]methanone
SMILESCc1c(C(=O)c2ccc(C(F)(F)F)c(F)c2C)ccc(C(F)(F)F)c1F
InChIInChI=1S/C17H10F8O/c1-7-9(3-5-11(13(7)18)16(20,21)22)15(26)10-4-6-12(17(23,24)25)14(19)8(10)2/h3-6H,1-2H3
InChIKeyCMUICAWRLWZSAK-UHFFFAOYSA-N
MW382.25 g/mol
LogP5.85
Rot. Bonds2

About bis[3-fluoro-2-methyl-4-(trifluoromethyl)phenyl]methanone

bis[3-fluoro-2-methyl-4-(trifluoromethyl)phenyl]methanone (PubChem CID 139698650) has the molecular formula C17H10F8O and a molecular weight of 382.25 g/mol. Its IUPAC name is bis[3-fluoro-2-methyl-4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Namebis[3-fluoro-2-methyl-4-(trifluoromethyl)phenyl]methanone
PubChem CID139698650
Molecular FormulaC17H10F8O
Molecular Weight382.25 g/mol
Exact Mass382.06
IUPAC Namebis[3-fluoro-2-methyl-4-(trifluoromethyl)phenyl]methanone
SMILESCc1c(C(=O)c2ccc(C(F)(F)F)c(F)c2C)ccc(C(F)(F)F)c1F
InChIInChI=1S/C17H10F8O/c1-7-9(3-5-11(13(7)18)16(20,21)22)15(26)10-4-6-12(17(23,24)25)14(19)8(10)2/h3-6H,1-2H3
InChIKeyCMUICAWRLWZSAK-UHFFFAOYSA-N
XLogP5.85
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.25
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[2-bromo-3-fluoro-4-(trifluoromethyl)phenyl]ethanone
CID 171007497
[3-fluoro-2-hydroxy-4-(trifluoromethyl)phenyl]-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone
CID 57238070
1-[3-bromo-2-fluoro-4-(trifluoromethyl)phenyl]ethanone
CID 171007548
ethane;N-[3-fluoro-2-methyl-4-(trifluoromethyl)phenyl]propanamide
CID 166140446
ethyl 2-chloro-3-fluoro-4-(trifluoromethyl)benzoate
CID 146277617
bis[2-methyl-3,5-bis(trifluoromethyl)phenyl]methanone
CID 139698506
2-methyl-3-(trifluoromethyl)benzenecarbothioic S-acid
CID 54402075
3-bromo-2-fluoro-4-(trifluoromethyl)benzoyl chloride
CID 171008057
3-chloro-2-fluoro-4-(trifluoromethyl)benzoic acid
CID 86277703
(2-fluoro-4-methylphenyl)-[3-fluoro-4-(trifluoromethyl)phenyl]methanone
CID 107291200
methyl 3-chloro-2-fluoro-4-(trifluoromethyl)benzoate
CID 134646250
1-[2-fluoro-6-iodo-3-(trifluoromethyl)phenyl]ethanone
CID 171012571

Frequently Asked Questions

What is the IUPAC name of bis[3-fluoro-2-methyl-4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of bis[3-fluoro-2-methyl-4-(trifluoromethyl)phenyl]methanone (CID 139698650) is bis[3-fluoro-2-methyl-4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for bis[3-fluoro-2-methyl-4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for bis[3-fluoro-2-methyl-4-(trifluoromethyl)phenyl]methanone is Cc1c(C(=O)c2ccc(C(F)(F)F)c(F)c2C)ccc(C(F)(F)F)c1F.
What is the InChIKey of bis[3-fluoro-2-methyl-4-(trifluoromethyl)phenyl]methanone?
The InChIKey is CMUICAWRLWZSAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F8O/c1-7-9(3-5-11(13(7)18)16(20,21)22)15(26)10-4-6-12(17(23,24)25)14(19)8(10)2/h3-6H,1-2H3.
What are the key properties of bis[3-fluoro-2-methyl-4-(trifluoromethyl)phenyl]methanone?
bis[3-fluoro-2-methyl-4-(trifluoromethyl)phenyl]methanone has a molecular weight of 382.25 g/mol, XLogP of 5.85, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-fluoro-2-methyl-4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 139698650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).