3-chloro-1-(2-fluoro-4-propylphenyl)propan-1-one

C12H14ClFO — CID 19859591

IUPAC3-chloro-1-(2-fluoro-4-propylphenyl)propan-1-one
SMILESCCCc1ccc(C(=O)CCCl)c(F)c1
InChIInChI=1S/C12H14ClFO/c1-2-3-9-4-5-10(11(14)8-9)12(15)6-7-13/h4-5,8H,2-3,6-7H2,1H3
InChIKeyJKNNCBAELFIOSQ-UHFFFAOYSA-N
MW228.69 g/mol
LogP3.59
Rot. Bonds5

About 3-chloro-1-(2-fluoro-4-propylphenyl)propan-1-one

3-chloro-1-(2-fluoro-4-propylphenyl)propan-1-one (PubChem CID 19859591) has the molecular formula C12H14ClFO and a molecular weight of 228.69 g/mol. Its IUPAC name is 3-chloro-1-(2-fluoro-4-propylphenyl)propan-1-one.

Molecular Properties

Compound Name3-chloro-1-(2-fluoro-4-propylphenyl)propan-1-one
PubChem CID19859591
Molecular FormulaC12H14ClFO
Molecular Weight228.69 g/mol
Exact Mass228.07
IUPAC Name3-chloro-1-(2-fluoro-4-propylphenyl)propan-1-one
SMILESCCCc1ccc(C(=O)CCCl)c(F)c1
InChIInChI=1S/C12H14ClFO/c1-2-3-9-4-5-10(11(14)8-9)12(15)6-7-13/h4-5,8H,2-3,6-7H2,1H3
InChIKeyJKNNCBAELFIOSQ-UHFFFAOYSA-N
XLogP3.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.69
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-propylbenzamide
CID 175786906
1-(2-fluoro-4-propylphenyl)prop-2-en-1-one
CID 19101325
1-(4-chloro-2-fluorophenyl)-3-(4-chlorophenyl)propan-1-one
CID 24726100
1-(2-fluoro-4-methylphenyl)butan-1-one
CID 83957348
1-(2-bromo-4-ethylphenyl)-3-chloropropan-1-one
CID 118846965
2-fluoro-4-nonylbenzoic acid
CID 57292315
1,2-difluoro-4-propylbenzene;methane
CID 160697343
3-chloro-1-(2-fluoro-4,5-dimethoxyphenyl)propan-1-one
CID 104645825
1-[(E)-2-(4-ethylphenyl)-1,2-difluoroethenyl]-2-fluoro-4-propylbenzene
CID 139790762
1-[4-(bromomethyl)-2-methylsulfanylphenyl]-3-chloropropan-1-one
CID 131527600
1-[4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-fluorophenyl]butan-1-one
CID 167647946
1-(2,4-difluorophenyl)dodecan-1-one
CID 65448734

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(2-fluoro-4-propylphenyl)propan-1-one?
The IUPAC name of 3-chloro-1-(2-fluoro-4-propylphenyl)propan-1-one (CID 19859591) is 3-chloro-1-(2-fluoro-4-propylphenyl)propan-1-one.
What is the SMILES notation for 3-chloro-1-(2-fluoro-4-propylphenyl)propan-1-one?
The canonical SMILES for 3-chloro-1-(2-fluoro-4-propylphenyl)propan-1-one is CCCc1ccc(C(=O)CCCl)c(F)c1.
What is the InChIKey of 3-chloro-1-(2-fluoro-4-propylphenyl)propan-1-one?
The InChIKey is JKNNCBAELFIOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFO/c1-2-3-9-4-5-10(11(14)8-9)12(15)6-7-13/h4-5,8H,2-3,6-7H2,1H3.
What are the key properties of 3-chloro-1-(2-fluoro-4-propylphenyl)propan-1-one?
3-chloro-1-(2-fluoro-4-propylphenyl)propan-1-one has a molecular weight of 228.69 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(2-fluoro-4-propylphenyl)propan-1-one is sourced from PubChem (CID 19859591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).