4-chloro-1-(2,5-difluorophenyl)butan-1-one

C20H18Cl2F4O2 — CID 175501852

IUPAC4-chloro-1-(2,5-difluorophenyl)butan-1-one
SMILESO=C(CCCCl)c1cc(F)ccc1F.O=C(CCCCl)c1cc(F)ccc1F
InChIInChI=1S/2C10H9ClF2O/c2*11-5-1-2-10(14)8-6-7(12)3-4-9(8)13/h2*3-4,6H,1-2,5H2
InChIKeyRERSEHPOEDPMGW-UHFFFAOYSA-N
MW437.26 g/mol
LogP6.33
Rot. Bonds8

About 4-chloro-1-(2,5-difluorophenyl)butan-1-one

4-chloro-1-(2,5-difluorophenyl)butan-1-one (PubChem CID 175501852) has the molecular formula C20H18Cl2F4O2 and a molecular weight of 437.26 g/mol. Its IUPAC name is 4-chloro-1-(2,5-difluorophenyl)butan-1-one.

Molecular Properties

Compound Name4-chloro-1-(2,5-difluorophenyl)butan-1-one
PubChem CID175501852
Molecular FormulaC20H18Cl2F4O2
Molecular Weight437.26 g/mol
Exact Mass436.06
IUPAC Name4-chloro-1-(2,5-difluorophenyl)butan-1-one
SMILESO=C(CCCCl)c1cc(F)ccc1F.O=C(CCCCl)c1cc(F)ccc1F
InChIInChI=1S/2C10H9ClF2O/c2*11-5-1-2-10(14)8-6-7(12)3-4-9(8)13/h2*3-4,6H,1-2,5H2
InChIKeyRERSEHPOEDPMGW-UHFFFAOYSA-N
XLogP6.33
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.26
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-chloro-1-(2,5-difluorophenyl)butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,5-difluorophenyl)-4-hydroxybutan-1-one
CID 70946452
1-(2,5-difluorophenyl)dodecan-1-one
CID 65448171
4-chloro-1-(2-ethoxy-5-fluorophenyl)butan-1-one
CID 82268262
5-(2,5-difluorophenyl)-N-ethyl-5-oxopentanamide
CID 94271165
4-chloro-1-(4-fluoro-2-methoxyphenyl)butan-1-one
CID 146006790
N-(3-chloropropyl)-2,5-difluorobenzamide
CID 43133472
1-(2,5-difluorophenyl)-3-(methylamino)propan-1-one
CID 82112284
5-amino-1-(2-chloro-5-fluorophenyl)pentan-1-one
CID 105396458
4-(2,5-difluorophenyl)-N-methyl-4-oxobutanamide
CID 82115206
1-(5-chloro-2-fluorophenyl)pentan-1-one
CID 83988319
5-chloro-1-(4-fluoro-2-methoxyphenyl)pentan-1-one
CID 146006797
3-(2,5-difluorophenyl)-3-oxopropanal
CID 43114709

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(2,5-difluorophenyl)butan-1-one?
The IUPAC name of 4-chloro-1-(2,5-difluorophenyl)butan-1-one (CID 175501852) is 4-chloro-1-(2,5-difluorophenyl)butan-1-one.
What is the SMILES notation for 4-chloro-1-(2,5-difluorophenyl)butan-1-one?
The canonical SMILES for 4-chloro-1-(2,5-difluorophenyl)butan-1-one is O=C(CCCCl)c1cc(F)ccc1F.O=C(CCCCl)c1cc(F)ccc1F.
What is the InChIKey of 4-chloro-1-(2,5-difluorophenyl)butan-1-one?
The InChIKey is RERSEHPOEDPMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H9ClF2O/c2*11-5-1-2-10(14)8-6-7(12)3-4-9(8)13/h2*3-4,6H,1-2,5H2.
What are the key properties of 4-chloro-1-(2,5-difluorophenyl)butan-1-one?
4-chloro-1-(2,5-difluorophenyl)butan-1-one has a molecular weight of 437.26 g/mol, XLogP of 6.33, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(2,5-difluorophenyl)butan-1-one is sourced from PubChem (CID 175501852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).