1-(3-chloro-5-fluoro-4-nitrophenyl)ethanone

C8H5ClFNO3 — CID 171007567

IUPAC1-(3-chloro-5-fluoro-4-nitrophenyl)ethanone
SMILESCC(=O)c1cc(F)c([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C8H5ClFNO3/c1-4(12)5-2-6(9)8(11(13)14)7(10)3-5/h2-3H,1H3
InChIKeyCYTYYCBWWYLSHY-UHFFFAOYSA-N
MW217.58 g/mol
LogP2.59
Rot. Bonds2

About 1-(3-chloro-5-fluoro-4-nitrophenyl)ethanone

1-(3-chloro-5-fluoro-4-nitrophenyl)ethanone (PubChem CID 171007567) has the molecular formula C8H5ClFNO3 and a molecular weight of 217.58 g/mol. Its IUPAC name is 1-(3-chloro-5-fluoro-4-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-(3-chloro-5-fluoro-4-nitrophenyl)ethanone
PubChem CID171007567
Molecular FormulaC8H5ClFNO3
Molecular Weight217.58 g/mol
Exact Mass216.99
IUPAC Name1-(3-chloro-5-fluoro-4-nitrophenyl)ethanone
SMILESCC(=O)c1cc(F)c([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C8H5ClFNO3/c1-4(12)5-2-6(9)8(11(13)14)7(10)3-5/h2-3H,1H3
InChIKeyCYTYYCBWWYLSHY-UHFFFAOYSA-N
XLogP2.59
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.58
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(3-chloro-5-fluoro-4-nitrophenyl)ethanone 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-(3-chloro-5-fluoro-4-nitrophenyl)-2,2,2-trifluoroethanone
CID 167314125
5-acetyl-3-chloro-2-nitrobenzaldehyde
CID 171004390
3,5-dichloro-4-nitrobenzamide
CID 121228420
methyl 3,5-dichloro-4-nitrobenzoate
CID 131863205
1-(3-amino-5-methyl-4-nitrophenyl)ethanone
CID 171023644
1-[3-amino-5-(difluoromethyl)-4-nitrophenyl]ethanone
CID 170996747
1-(2-chloro-4-fluoro-5-nitrophenyl)ethanone
CID 18314484
1-(3,6-difluoro-2-nitrophenyl)ethanone
CID 130953642
1-(4-chloro-3-fluoro-5-methylphenyl)ethanone
CID 118845013
1-[3-chloro-5-fluoro-4-(trifluoromethoxy)phenyl]ethanone
CID 171005890
1-(4-ethoxy-3-fluoro-5-nitrophenyl)ethanone
CID 171013298
1-[3-chloro-4-(diethylamino)-5-nitrophenyl]ethanone
CID 71319679

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-5-fluoro-4-nitrophenyl)ethanone?
The IUPAC name of 1-(3-chloro-5-fluoro-4-nitrophenyl)ethanone (CID 171007567) is 1-(3-chloro-5-fluoro-4-nitrophenyl)ethanone.
What is the SMILES notation for 1-(3-chloro-5-fluoro-4-nitrophenyl)ethanone?
The canonical SMILES for 1-(3-chloro-5-fluoro-4-nitrophenyl)ethanone is CC(=O)c1cc(F)c([N+](=O)[O-])c(Cl)c1.
What is the InChIKey of 1-(3-chloro-5-fluoro-4-nitrophenyl)ethanone?
The InChIKey is CYTYYCBWWYLSHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClFNO3/c1-4(12)5-2-6(9)8(11(13)14)7(10)3-5/h2-3H,1H3.
What are the key properties of 1-(3-chloro-5-fluoro-4-nitrophenyl)ethanone?
1-(3-chloro-5-fluoro-4-nitrophenyl)ethanone has a molecular weight of 217.58 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-5-fluoro-4-nitrophenyl)ethanone is sourced from PubChem (CID 171007567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).