2,4-bis(2-chloro-6-fluorophenyl)pentan-3-one

C17H14Cl2F2O — CID 151106233

IUPAC2,4-bis(2-chloro-6-fluorophenyl)pentan-3-one
SMILESCC(C(=O)C(C)c1c(F)cccc1Cl)c1c(F)cccc1Cl
InChIInChI=1S/C17H14Cl2F2O/c1-9(15-11(18)5-3-7-13(15)20)17(22)10(2)16-12(19)6-4-8-14(16)21/h3-10H,1-2H3
InChIKeyMPDVMKRSGINJDI-UHFFFAOYSA-N
MW343.20 g/mol
LogP5.75
Rot. Bonds4

About 2,4-bis(2-chloro-6-fluorophenyl)pentan-3-one

2,4-bis(2-chloro-6-fluorophenyl)pentan-3-one (PubChem CID 151106233) has the molecular formula C17H14Cl2F2O and a molecular weight of 343.20 g/mol. Its IUPAC name is 2,4-bis(2-chloro-6-fluorophenyl)pentan-3-one.

Molecular Properties

Compound Name2,4-bis(2-chloro-6-fluorophenyl)pentan-3-one
PubChem CID151106233
Molecular FormulaC17H14Cl2F2O
Molecular Weight343.20 g/mol
Exact Mass342.04
IUPAC Name2,4-bis(2-chloro-6-fluorophenyl)pentan-3-one
SMILESCC(C(=O)C(C)c1c(F)cccc1Cl)c1c(F)cccc1Cl
InChIInChI=1S/C17H14Cl2F2O/c1-9(15-11(18)5-3-7-13(15)20)17(22)10(2)16-12(19)6-4-8-14(16)21/h3-10H,1-2H3
InChIKeyMPDVMKRSGINJDI-UHFFFAOYSA-N
XLogP5.75
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.20
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2-chloro-6-fluorophenyl)ethanamine
CID 53394777
(2R)-2-(2-chloro-6-fluorophenyl)-2-(methylamino)acetic acid
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3-(2-chloro-6-fluorophenyl)butan-2-amine
CID 126977015
3-(2-chloro-6-fluorophenyl)-2,3-dihydroxypropanoic acid
CID 170823544
(1R,2S)-1-amino-1-(2-chloro-6-fluorophenyl)propan-2-ol;hydrochloride
CID 171160070
3-(2-chloro-6-fluorophenyl)pentanedioic acid
CID 82132940
2-(2-chloro-6-fluorophenyl)-4-methylsulfonyl-3-oxopentanenitrile
CID 113422114
(3S)-3-(2-chloro-6-fluorophenyl)-3-hydroxypropanoic acid
CID 94425333
N-[1-(2-chloro-6-fluorophenyl)ethyl]piperidine-3-carboxamide;hydrochloride
CID 119343651
1-(azepan-1-yl)-2-chloro-2-(2-chloro-6-fluorophenyl)ethanone
CID 55047678
2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylacetamide
CID 82120592
N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2-cyclopropylpropanamide
CID 110623996

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(2-chloro-6-fluorophenyl)pentan-3-one?
The IUPAC name of 2,4-bis(2-chloro-6-fluorophenyl)pentan-3-one (CID 151106233) is 2,4-bis(2-chloro-6-fluorophenyl)pentan-3-one.
What is the SMILES notation for 2,4-bis(2-chloro-6-fluorophenyl)pentan-3-one?
The canonical SMILES for 2,4-bis(2-chloro-6-fluorophenyl)pentan-3-one is CC(C(=O)C(C)c1c(F)cccc1Cl)c1c(F)cccc1Cl.
What is the InChIKey of 2,4-bis(2-chloro-6-fluorophenyl)pentan-3-one?
The InChIKey is MPDVMKRSGINJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2F2O/c1-9(15-11(18)5-3-7-13(15)20)17(22)10(2)16-12(19)6-4-8-14(16)21/h3-10H,1-2H3.
What are the key properties of 2,4-bis(2-chloro-6-fluorophenyl)pentan-3-one?
2,4-bis(2-chloro-6-fluorophenyl)pentan-3-one has a molecular weight of 343.20 g/mol, XLogP of 5.75, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(2-chloro-6-fluorophenyl)pentan-3-one is sourced from PubChem (CID 151106233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).