2-(2-chloro-4-nitrophenyl)-2,2-difluoro-1-phenylethanone

C14H8ClF2NO3 — CID 162718858

IUPAC2-(2-chloro-4-nitrophenyl)-2,2-difluoro-1-phenylethanone
SMILESO=C(c1ccccc1)C(F)(F)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C14H8ClF2NO3/c15-12-8-10(18(20)21)6-7-11(12)14(16,17)13(19)9-4-2-1-3-5-9/h1-8H
InChIKeyZBIZTDPMSVZIKC-UHFFFAOYSA-N
MW311.67 g/mol
LogP4.22
Rot. Bonds4

About 2-(2-chloro-4-nitrophenyl)-2,2-difluoro-1-phenylethanone

2-(2-chloro-4-nitrophenyl)-2,2-difluoro-1-phenylethanone (PubChem CID 162718858) has the molecular formula C14H8ClF2NO3 and a molecular weight of 311.67 g/mol. Its IUPAC name is 2-(2-chloro-4-nitrophenyl)-2,2-difluoro-1-phenylethanone.

Molecular Properties

Compound Name2-(2-chloro-4-nitrophenyl)-2,2-difluoro-1-phenylethanone
PubChem CID162718858
Molecular FormulaC14H8ClF2NO3
Molecular Weight311.67 g/mol
Exact Mass311.02
IUPAC Name2-(2-chloro-4-nitrophenyl)-2,2-difluoro-1-phenylethanone
SMILESO=C(c1ccccc1)C(F)(F)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C14H8ClF2NO3/c15-12-8-10(18(20)21)6-7-11(12)14(16,17)13(19)9-4-2-1-3-5-9/h1-8H
InChIKeyZBIZTDPMSVZIKC-UHFFFAOYSA-N
XLogP4.22
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.67
LogP ≤ 54.22
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'}

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Related Compounds

2-chloro-1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-nitrobenzene
CID 11515363
benzamido 2-chloro-4-nitrobenzoate
CID 59855635
(E)-3-(2-chloro-5-nitrophenyl)-1-phenylprop-2-en-1-one
CID 5349234
2-chloro-4-nitro-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzamide
CID 90498003
(2-oxo-1,2-diphenylethyl) 2-chloro-4-nitrobenzoate
CID 2936140
chloro-[chloro(difluoro)methyl]sulfanyl-difluoromethane;(4-nitrophenyl)-phenylmethanone
CID 174813783
[4-(2-chloro-4-nitrobenzoyl)piperazin-1-yl]-phenylmethanone
CID 7936754
potassium 2-chloro-4-nitrobenzoic acid
CID 23673793
aniline;1,2-dichloro-4-nitrobenzene
CID 86084076
(2-chloro-4-nitrophenyl) 2,2-diphenylacetate
CID 10618995
2-chloro-1-[5-[5-(2-chloro-4-nitrophenyl)-2,2,3,3,4,4,5,5-octafluoropentoxy]-1,1,2,2,3,3,4,4-octafluoropentyl]-4-nitrobenzene
CID 88598630
(E)-3-(2-chloro-4-nitrophenyl)prop-2-enoic acid
CID 5381990

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-nitrophenyl)-2,2-difluoro-1-phenylethanone?
The IUPAC name of 2-(2-chloro-4-nitrophenyl)-2,2-difluoro-1-phenylethanone (CID 162718858) is 2-(2-chloro-4-nitrophenyl)-2,2-difluoro-1-phenylethanone.
What is the SMILES notation for 2-(2-chloro-4-nitrophenyl)-2,2-difluoro-1-phenylethanone?
The canonical SMILES for 2-(2-chloro-4-nitrophenyl)-2,2-difluoro-1-phenylethanone is O=C(c1ccccc1)C(F)(F)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-(2-chloro-4-nitrophenyl)-2,2-difluoro-1-phenylethanone?
The InChIKey is ZBIZTDPMSVZIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClF2NO3/c15-12-8-10(18(20)21)6-7-11(12)14(16,17)13(19)9-4-2-1-3-5-9/h1-8H.
What are the key properties of 2-(2-chloro-4-nitrophenyl)-2,2-difluoro-1-phenylethanone?
2-(2-chloro-4-nitrophenyl)-2,2-difluoro-1-phenylethanone has a molecular weight of 311.67 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-nitrophenyl)-2,2-difluoro-1-phenylethanone is sourced from PubChem (CID 162718858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).