2-(2-chloro-4-nitroanilino)-1-(4-fluorophenyl)ethanone

C14H10ClFN2O3 — CID 110825396

IUPAC2-(2-chloro-4-nitroanilino)-1-(4-fluorophenyl)ethanone
SMILESO=C(CNc1ccc([N+](=O)[O-])cc1Cl)c1ccc(F)cc1
InChIInChI=1S/C14H10ClFN2O3/c15-12-7-11(18(20)21)5-6-13(12)17-8-14(19)9-1-3-10(16)4-2-9/h1-7,17H,8H2
InChIKeyVDJOBEFEZMCCEW-UHFFFAOYSA-N
MW308.70 g/mol
LogP3.68
Rot. Bonds5

About 2-(2-chloro-4-nitroanilino)-1-(4-fluorophenyl)ethanone

2-(2-chloro-4-nitroanilino)-1-(4-fluorophenyl)ethanone (PubChem CID 110825396) has the molecular formula C14H10ClFN2O3 and a molecular weight of 308.70 g/mol. Its IUPAC name is 2-(2-chloro-4-nitroanilino)-1-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name2-(2-chloro-4-nitroanilino)-1-(4-fluorophenyl)ethanone
PubChem CID110825396
Molecular FormulaC14H10ClFN2O3
Molecular Weight308.70 g/mol
Exact Mass308.04
IUPAC Name2-(2-chloro-4-nitroanilino)-1-(4-fluorophenyl)ethanone
SMILESO=C(CNc1ccc([N+](=O)[O-])cc1Cl)c1ccc(F)cc1
InChIInChI=1S/C14H10ClFN2O3/c15-12-7-11(18(20)21)5-6-13(12)17-8-14(19)9-1-3-10(16)4-2-9/h1-7,17H,8H2
InChIKeyVDJOBEFEZMCCEW-UHFFFAOYSA-N
XLogP3.68
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.70
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N'-(2-chloro-4-nitrophenyl)-N-[(4-fluorophenyl)methyl]ethane-1,2-diamine;hydrochloride
CID 17292360
1-(4-fluorophenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]ethanone
CID 110823614
(4-fluorophenyl)methyl N-(2-chloro-4-nitrophenyl)carbamate
CID 3455489
N-(2-chloro-4-nitrophenyl)-4-fluorobenzenesulfonamide
CID 60631764
1-(2-chloro-4-nitrophenyl)-3-[(4-fluorophenyl)methyl]thiourea
CID 17297756
2-(2-chloro-4-nitroanilino)-2-(4-fluorophenyl)acetamide
CID 133476330
N-(2-chloro-4-nitrophenyl)-2,2-difluoroacetamide
CID 103514907
N-(2-chloro-4-fluorophenyl)-2-(2-methoxy-5-nitroanilino)acetamide
CID 9079826
2-(2-chloro-4-nitroanilino)-N-(2-methoxyethyl)acetamide
CID 26448563
2-chloro-N-[2-(2-chloro-4-nitroanilino)ethyl]-4,5-difluorobenzamide
CID 2845121
methyl 3-(2-chloro-4-nitroanilino)propanoate
CID 60632030
N-but-2-ynyl-2-chloro-4-nitroaniline
CID 115869271

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-nitroanilino)-1-(4-fluorophenyl)ethanone?
The IUPAC name of 2-(2-chloro-4-nitroanilino)-1-(4-fluorophenyl)ethanone (CID 110825396) is 2-(2-chloro-4-nitroanilino)-1-(4-fluorophenyl)ethanone.
What is the SMILES notation for 2-(2-chloro-4-nitroanilino)-1-(4-fluorophenyl)ethanone?
The canonical SMILES for 2-(2-chloro-4-nitroanilino)-1-(4-fluorophenyl)ethanone is O=C(CNc1ccc([N+](=O)[O-])cc1Cl)c1ccc(F)cc1.
What is the InChIKey of 2-(2-chloro-4-nitroanilino)-1-(4-fluorophenyl)ethanone?
The InChIKey is VDJOBEFEZMCCEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClFN2O3/c15-12-7-11(18(20)21)5-6-13(12)17-8-14(19)9-1-3-10(16)4-2-9/h1-7,17H,8H2.
What are the key properties of 2-(2-chloro-4-nitroanilino)-1-(4-fluorophenyl)ethanone?
2-(2-chloro-4-nitroanilino)-1-(4-fluorophenyl)ethanone has a molecular weight of 308.70 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-nitroanilino)-1-(4-fluorophenyl)ethanone is sourced from PubChem (CID 110825396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).