1,5-bis(2,3,6-trifluorophenyl)pentan-3-one

C17H12F6O — CID 175279954

IUPAC1,5-bis(2,3,6-trifluorophenyl)pentan-3-one
SMILESO=C(CCc1c(F)ccc(F)c1F)CCc1c(F)ccc(F)c1F
InChIInChI=1S/C17H12F6O/c18-12-5-7-14(20)16(22)10(12)3-1-9(24)2-4-11-13(19)6-8-15(21)17(11)23/h5-8H,1-4H2
InChIKeyYMIOXCHMZQBUFC-UHFFFAOYSA-N
MW346.27 g/mol
LogP4.66
Rot. Bonds6

About 1,5-bis(2,3,6-trifluorophenyl)pentan-3-one

1,5-bis(2,3,6-trifluorophenyl)pentan-3-one (PubChem CID 175279954) has the molecular formula C17H12F6O and a molecular weight of 346.27 g/mol. Its IUPAC name is 1,5-bis(2,3,6-trifluorophenyl)pentan-3-one.

Molecular Properties

Compound Name1,5-bis(2,3,6-trifluorophenyl)pentan-3-one
PubChem CID175279954
Molecular FormulaC17H12F6O
Molecular Weight346.27 g/mol
Exact Mass346.08
IUPAC Name1,5-bis(2,3,6-trifluorophenyl)pentan-3-one
SMILESO=C(CCc1c(F)ccc(F)c1F)CCc1c(F)ccc(F)c1F
InChIInChI=1S/C17H12F6O/c18-12-5-7-14(20)16(22)10(12)3-1-9(24)2-4-11-13(19)6-8-15(21)17(11)23/h5-8H,1-4H2
InChIKeyYMIOXCHMZQBUFC-UHFFFAOYSA-N
XLogP4.66
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.27
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-(3-bromo-2,6-difluorophenyl)propanoic acid
CID 83402647
butyl 3-(2,3,6-trifluorophenyl)propanoate
CID 101489033
3-(6-chloro-2,3-difluorophenyl)propanoic acid
CID 127018913
2-(2,3,6-trifluorophenyl)ethanesulfinic acid
CID 68862906
1-isocyano-3-(2,3,6-trifluorophenyl)propan-2-one
CID 88950111
3-(3-bromo-6-fluoro-2-hydroxyphenyl)propanoic acid
CID 84710938
1,5-bis(2-fluorophenyl)pentan-3-one
CID 70057472
3-(3-bromo-2-chloro-6-fluorophenyl)propanoic acid
CID 117452025
2-(3-bromo-2,6-difluorophenyl)acetamide
CID 131036088
3-(2,6-difluorophenyl)propanoyl chloride
CID 83402658
2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]acetic acid
CID 106262897
7-[2-fluoro-6-(trifluoromethyl)phenyl]heptane-2,5-dione
CID 22387504

Frequently Asked Questions

What is the IUPAC name of 1,5-bis(2,3,6-trifluorophenyl)pentan-3-one?
The IUPAC name of 1,5-bis(2,3,6-trifluorophenyl)pentan-3-one (CID 175279954) is 1,5-bis(2,3,6-trifluorophenyl)pentan-3-one.
What is the SMILES notation for 1,5-bis(2,3,6-trifluorophenyl)pentan-3-one?
The canonical SMILES for 1,5-bis(2,3,6-trifluorophenyl)pentan-3-one is O=C(CCc1c(F)ccc(F)c1F)CCc1c(F)ccc(F)c1F.
What is the InChIKey of 1,5-bis(2,3,6-trifluorophenyl)pentan-3-one?
The InChIKey is YMIOXCHMZQBUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F6O/c18-12-5-7-14(20)16(22)10(12)3-1-9(24)2-4-11-13(19)6-8-15(21)17(11)23/h5-8H,1-4H2.
What are the key properties of 1,5-bis(2,3,6-trifluorophenyl)pentan-3-one?
1,5-bis(2,3,6-trifluorophenyl)pentan-3-one has a molecular weight of 346.27 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(2,3,6-trifluorophenyl)pentan-3-one is sourced from PubChem (CID 175279954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).