7-[2-fluoro-6-(trifluoromethyl)phenyl]heptane-2,5-dione

C14H14F4O2 — CID 22387504

IUPAC7-[2-fluoro-6-(trifluoromethyl)phenyl]heptane-2,5-dione
SMILESCC(=O)CCC(=O)CCc1c(F)cccc1C(F)(F)F
InChIInChI=1S/C14H14F4O2/c1-9(19)5-6-10(20)7-8-11-12(14(16,17)18)3-2-4-13(11)15/h2-4H,5-8H2,1H3
InChIKeySBRRWNBWRKAAFC-UHFFFAOYSA-N
MW290.26 g/mol
LogP3.72
Rot. Bonds6

About 7-[2-fluoro-6-(trifluoromethyl)phenyl]heptane-2,5-dione

7-[2-fluoro-6-(trifluoromethyl)phenyl]heptane-2,5-dione (PubChem CID 22387504) has the molecular formula C14H14F4O2 and a molecular weight of 290.26 g/mol. Its IUPAC name is 7-[2-fluoro-6-(trifluoromethyl)phenyl]heptane-2,5-dione.

Molecular Properties

Compound Name7-[2-fluoro-6-(trifluoromethyl)phenyl]heptane-2,5-dione
PubChem CID22387504
Molecular FormulaC14H14F4O2
Molecular Weight290.26 g/mol
Exact Mass290.09
IUPAC Name7-[2-fluoro-6-(trifluoromethyl)phenyl]heptane-2,5-dione
SMILESCC(=O)CCC(=O)CCc1c(F)cccc1C(F)(F)F
InChIInChI=1S/C14H14F4O2/c1-9(19)5-6-10(20)7-8-11-12(14(16,17)18)3-2-4-13(11)15/h2-4H,5-8H2,1H3
InChIKeySBRRWNBWRKAAFC-UHFFFAOYSA-N
XLogP3.72
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.26
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-fluoro-6-(trifluoromethyl)phenyl]ethanamine
CID 53403533
1-[2-bromo-6-(trifluoromethyl)phenyl]propan-2-one
CID 117450989
2-(3-chloropropyl)-1-fluoro-3-(trifluoromethyl)benzene
CID 53434186
4-[2-(trifluoromethyl)phenyl]butan-2-one
CID 11746021
1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-methylurea
CID 155260598
1-fluoro-2-(methoxymethyl)-3-(trifluoromethyl)benzene
CID 91726979
4-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 1-O-propyl butanedioate
CID 91726949
3-[2-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]azetidine-1-carboxylate
CID 150109751
carbanide;1-[2-fluoro-6-(trifluoromethyl)phenyl]ethanone;tungsten
CID 158241209
5-bromo-5-chloro-5-(2-fluorophenyl)pentan-2-one
CID 67510665
1-[2-(trifluoromethyl)phenyl]hexan-3-one
CID 64505702
1,5-bis(2,3,6-trifluorophenyl)pentan-3-one
CID 175279954

Frequently Asked Questions

What is the IUPAC name of 7-[2-fluoro-6-(trifluoromethyl)phenyl]heptane-2,5-dione?
The IUPAC name of 7-[2-fluoro-6-(trifluoromethyl)phenyl]heptane-2,5-dione (CID 22387504) is 7-[2-fluoro-6-(trifluoromethyl)phenyl]heptane-2,5-dione.
What is the SMILES notation for 7-[2-fluoro-6-(trifluoromethyl)phenyl]heptane-2,5-dione?
The canonical SMILES for 7-[2-fluoro-6-(trifluoromethyl)phenyl]heptane-2,5-dione is CC(=O)CCC(=O)CCc1c(F)cccc1C(F)(F)F.
What is the InChIKey of 7-[2-fluoro-6-(trifluoromethyl)phenyl]heptane-2,5-dione?
The InChIKey is SBRRWNBWRKAAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F4O2/c1-9(19)5-6-10(20)7-8-11-12(14(16,17)18)3-2-4-13(11)15/h2-4H,5-8H2,1H3.
What are the key properties of 7-[2-fluoro-6-(trifluoromethyl)phenyl]heptane-2,5-dione?
7-[2-fluoro-6-(trifluoromethyl)phenyl]heptane-2,5-dione has a molecular weight of 290.26 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-fluoro-6-(trifluoromethyl)phenyl]heptane-2,5-dione is sourced from PubChem (CID 22387504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).