1-(4-chloro-2-fluorophenyl)-3-ethyl-3-methoxypentan-2-one

C14H18ClFO2 — CID 114854399

IUPAC1-(4-chloro-2-fluorophenyl)-3-ethyl-3-methoxypentan-2-one
SMILESCCC(CC)(OC)C(=O)Cc1ccc(Cl)cc1F
InChIInChI=1S/C14H18ClFO2/c1-4-14(5-2,18-3)13(17)8-10-6-7-11(15)9-12(10)16/h6-7,9H,4-5,8H2,1-3H3
InChIKeyWAXPADIVLQNDQY-UHFFFAOYSA-N
MW272.75 g/mol
LogP3.80
Rot. Bonds6

About 1-(4-chloro-2-fluorophenyl)-3-ethyl-3-methoxypentan-2-one

1-(4-chloro-2-fluorophenyl)-3-ethyl-3-methoxypentan-2-one (PubChem CID 114854399) has the molecular formula C14H18ClFO2 and a molecular weight of 272.75 g/mol. Its IUPAC name is 1-(4-chloro-2-fluorophenyl)-3-ethyl-3-methoxypentan-2-one.

Molecular Properties

Compound Name1-(4-chloro-2-fluorophenyl)-3-ethyl-3-methoxypentan-2-one
PubChem CID114854399
Molecular FormulaC14H18ClFO2
Molecular Weight272.75 g/mol
Exact Mass272.10
IUPAC Name1-(4-chloro-2-fluorophenyl)-3-ethyl-3-methoxypentan-2-one
SMILESCCC(CC)(OC)C(=O)Cc1ccc(Cl)cc1F
InChIInChI=1S/C14H18ClFO2/c1-4-14(5-2,18-3)13(17)8-10-6-7-11(15)9-12(10)16/h6-7,9H,4-5,8H2,1-3H3
InChIKeyWAXPADIVLQNDQY-UHFFFAOYSA-N
XLogP3.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.75
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chloro-4-fluorophenyl)-3-ethyl-3-methoxypentan-2-one
CID 103039516
1-(4-chloro-2-fluorophenyl)-3-hydroxy-3-methylbutan-2-one
CID 103446096
1-(4-chloro-2-fluorophenyl)-3,3,4,4,4-pentafluorobutan-2-one
CID 114038362
2-(4-chloro-2-fluorophenyl)acetic acid
CID 2757563
1-(4-chloro-2-fluorophenyl)-4-methoxybutan-2-one
CID 114853710
1-(4-chloro-2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxy]propan-2-one
CID 105135666
2-(4-chloro-2-fluorophenyl)acetohydrazide
CID 162677805
methyl 3-(4-chloro-2-fluorophenyl)propanoate
CID 91755213
methyl 2-[(4-chloro-2-fluorophenyl)methyl-ethylamino]acetate
CID 114857988
4-chloro-1-(2-ethyl-2-methylbutyl)-2-fluorobenzene
CID 70931596
2-(4-chloro-2-fluorophenyl)-1-(4-chlorophenyl)ethanone
CID 114853604
1-(2-amino-5-methoxyphenyl)-2-(4-chloro-2-fluorophenyl)ethanone
CID 114863532

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-fluorophenyl)-3-ethyl-3-methoxypentan-2-one?
The IUPAC name of 1-(4-chloro-2-fluorophenyl)-3-ethyl-3-methoxypentan-2-one (CID 114854399) is 1-(4-chloro-2-fluorophenyl)-3-ethyl-3-methoxypentan-2-one.
What is the SMILES notation for 1-(4-chloro-2-fluorophenyl)-3-ethyl-3-methoxypentan-2-one?
The canonical SMILES for 1-(4-chloro-2-fluorophenyl)-3-ethyl-3-methoxypentan-2-one is CCC(CC)(OC)C(=O)Cc1ccc(Cl)cc1F.
What is the InChIKey of 1-(4-chloro-2-fluorophenyl)-3-ethyl-3-methoxypentan-2-one?
The InChIKey is WAXPADIVLQNDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClFO2/c1-4-14(5-2,18-3)13(17)8-10-6-7-11(15)9-12(10)16/h6-7,9H,4-5,8H2,1-3H3.
What are the key properties of 1-(4-chloro-2-fluorophenyl)-3-ethyl-3-methoxypentan-2-one?
1-(4-chloro-2-fluorophenyl)-3-ethyl-3-methoxypentan-2-one has a molecular weight of 272.75 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-fluorophenyl)-3-ethyl-3-methoxypentan-2-one is sourced from PubChem (CID 114854399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).