1-[4-fluoro-3,5-bis(trifluoromethyl)phenyl]-4-[4-fluoro-3-methyl-5-(trifluoromethyl)phenyl]butane-1,4-dione

C20H11F11O2 — CID 174243395

IUPAC1-[4-fluoro-3,5-bis(trifluoromethyl)phenyl]-4-[4-fluoro-3-methyl-5-(trifluoromethyl)phenyl]butane-1,4-dione
SMILESCc1cc(C(=O)CCC(=O)c2cc(C(F)(F)F)c(F)c(C(F)(F)F)c2)cc(C(F)(F)F)c1F
InChIInChI=1S/C20H11F11O2/c1-8-4-9(5-11(16(8)21)18(23,24)25)14(32)2-3-15(33)10-6-12(19(26,27)28)17(22)13(7-10)20(29,30)31/h4-7H,2-3H2,1H3
InChIKeyRNBXDBKPWLXHEI-UHFFFAOYSA-N
MW492.28 g/mol
LogP7.18
Rot. Bonds5

About 1-[4-fluoro-3,5-bis(trifluoromethyl)phenyl]-4-[4-fluoro-3-methyl-5-(trifluoromethyl)phenyl]butane-1,4-dione

1-[4-fluoro-3,5-bis(trifluoromethyl)phenyl]-4-[4-fluoro-3-methyl-5-(trifluoromethyl)phenyl]butane-1,4-dione (PubChem CID 174243395) has the molecular formula C20H11F11O2 and a molecular weight of 492.28 g/mol. Its IUPAC name is 1-[4-fluoro-3,5-bis(trifluoromethyl)phenyl]-4-[4-fluoro-3-methyl-5-(trifluoromethyl)phenyl]butane-1,4-dione.

Molecular Properties

Compound Name1-[4-fluoro-3,5-bis(trifluoromethyl)phenyl]-4-[4-fluoro-3-methyl-5-(trifluoromethyl)phenyl]butane-1,4-dione
PubChem CID174243395
Molecular FormulaC20H11F11O2
Molecular Weight492.28 g/mol
Exact Mass492.06
IUPAC Name1-[4-fluoro-3,5-bis(trifluoromethyl)phenyl]-4-[4-fluoro-3-methyl-5-(trifluoromethyl)phenyl]butane-1,4-dione
SMILESCc1cc(C(=O)CCC(=O)c2cc(C(F)(F)F)c(F)c(C(F)(F)F)c2)cc(C(F)(F)F)c1F
InChIInChI=1S/C20H11F11O2/c1-8-4-9(5-11(16(8)21)18(23,24)25)14(32)2-3-15(33)10-6-12(19(26,27)28)17(22)13(7-10)20(29,30)31/h4-7H,2-3H2,1H3
InChIKeyRNBXDBKPWLXHEI-UHFFFAOYSA-N
XLogP7.18
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.28
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[4-fluoro-3,5-bis(trifluoromethyl)phenyl]-4-[4-fluoro-3-methyl-5-(trifluoromethyl)phenyl]butane-1,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-1-[3-bromo-4-fluoro-5-(trifluoromethyl)phenyl]ethanone
CID 171001768
3-(dimethylamino)-1-[4-fluoro-3-(trifluoromethyl)phenyl]propan-1-one
CID 107288258
2-chloro-1-[4-methyl-3-(trifluoromethyl)phenyl]ethanone
CID 133059973
4-(2-bromoacetyl)-2-methyl-6-(trifluoromethyl)benzonitrile
CID 171028239
4-fluoro-3-methyl-5-(trifluoromethyl)aniline
CID 86277674
(E)-3-[4-fluoro-3-methyl-5-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 86277682
1-[4-hydroxy-3,5-bis(trifluoromethyl)phenyl]hex-5-yn-1-one
CID 10448900
4,4,4-trifluoro-1-(4-methoxy-3,5-dimethylphenyl)butan-1-one
CID 83057195
2-(3,4-dimethylphenyl)-1-(4-fluoro-3,5-dimethylphenyl)ethanone
CID 65299275
2-(4-bromophenyl)-1-(4-fluoro-3,5-dimethylphenyl)ethanone
CID 65299177
1-(4-bromo-3,5-dimethylphenyl)-5,5,5-trifluoropentan-1-one
CID 114329558
1-[4-amino-3-methyl-5-(trifluoromethyl)phenyl]ethanone
CID 121399584

Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-3,5-bis(trifluoromethyl)phenyl]-4-[4-fluoro-3-methyl-5-(trifluoromethyl)phenyl]butane-1,4-dione?
The IUPAC name of 1-[4-fluoro-3,5-bis(trifluoromethyl)phenyl]-4-[4-fluoro-3-methyl-5-(trifluoromethyl)phenyl]butane-1,4-dione (CID 174243395) is 1-[4-fluoro-3,5-bis(trifluoromethyl)phenyl]-4-[4-fluoro-3-methyl-5-(trifluoromethyl)phenyl]butane-1,4-dione.
What is the SMILES notation for 1-[4-fluoro-3,5-bis(trifluoromethyl)phenyl]-4-[4-fluoro-3-methyl-5-(trifluoromethyl)phenyl]butane-1,4-dione?
The canonical SMILES for 1-[4-fluoro-3,5-bis(trifluoromethyl)phenyl]-4-[4-fluoro-3-methyl-5-(trifluoromethyl)phenyl]butane-1,4-dione is Cc1cc(C(=O)CCC(=O)c2cc(C(F)(F)F)c(F)c(C(F)(F)F)c2)cc(C(F)(F)F)c1F.
What is the InChIKey of 1-[4-fluoro-3,5-bis(trifluoromethyl)phenyl]-4-[4-fluoro-3-methyl-5-(trifluoromethyl)phenyl]butane-1,4-dione?
The InChIKey is RNBXDBKPWLXHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11F11O2/c1-8-4-9(5-11(16(8)21)18(23,24)25)14(32)2-3-15(33)10-6-12(19(26,27)28)17(22)13(7-10)20(29,30)31/h4-7H,2-3H2,1H3.
What are the key properties of 1-[4-fluoro-3,5-bis(trifluoromethyl)phenyl]-4-[4-fluoro-3-methyl-5-(trifluoromethyl)phenyl]butane-1,4-dione?
1-[4-fluoro-3,5-bis(trifluoromethyl)phenyl]-4-[4-fluoro-3-methyl-5-(trifluoromethyl)phenyl]butane-1,4-dione has a molecular weight of 492.28 g/mol, XLogP of 7.18, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-3,5-bis(trifluoromethyl)phenyl]-4-[4-fluoro-3-methyl-5-(trifluoromethyl)phenyl]butane-1,4-dione is sourced from PubChem (CID 174243395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).