N-(3-chloro-4-methylphenyl)-3-fluoro-2-nitroaniline

C13H10ClFN2O2 — CID 63549745

IUPACN-(3-chloro-4-methylphenyl)-3-fluoro-2-nitroaniline
SMILESCc1ccc(Nc2cccc(F)c2[N+](=O)[O-])cc1Cl
InChIInChI=1S/C13H10ClFN2O2/c1-8-5-6-9(7-10(8)14)16-12-4-2-3-11(15)13(12)17(18)19/h2-7,16H,1H3
InChIKeyXSWVSMMCBJNTCC-UHFFFAOYSA-N
MW280.69 g/mol
LogP4.44
Rot. Bonds3

About N-(3-chloro-4-methylphenyl)-3-fluoro-2-nitroaniline

N-(3-chloro-4-methylphenyl)-3-fluoro-2-nitroaniline (PubChem CID 63549745) has the molecular formula C13H10ClFN2O2 and a molecular weight of 280.69 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-3-fluoro-2-nitroaniline.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-3-fluoro-2-nitroaniline
PubChem CID63549745
Molecular FormulaC13H10ClFN2O2
Molecular Weight280.69 g/mol
Exact Mass280.04
IUPAC NameN-(3-chloro-4-methylphenyl)-3-fluoro-2-nitroaniline
SMILESCc1ccc(Nc2cccc(F)c2[N+](=O)[O-])cc1Cl
InChIInChI=1S/C13H10ClFN2O2/c1-8-5-6-9(7-10(8)14)16-12-4-2-3-11(15)13(12)17(18)19/h2-7,16H,1H3
InChIKeyXSWVSMMCBJNTCC-UHFFFAOYSA-N
XLogP4.44
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.69
LogP ≤ 54.44
H-Bond Donors ≤ 51
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

N-(4-chloro-3-methoxyphenyl)-3-fluoro-2-nitroaniline
CID 107622617
3-chloro-4-methyl-N-(2-nitrophenyl)aniline
CID 12710588
4-chloro-N-(3-fluoro-2-nitrophenyl)-2-methoxy-5-methylaniline
CID 63548373
5-(3-chloro-2-nitroanilino)-2-methylbenzoic acid
CID 104835176
1-N-(3-chloro-2-nitrophenyl)-3-N,3-N,4-trimethylbenzene-1,3-diamine
CID 104839121
3-(3-fluoro-2-nitroanilino)benzoic acid
CID 60783255
6-N-(3-chloro-4-methylphenyl)-4-N-(2,3-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23485280
3-(3,4-dimethylanilino)-2-nitrobenzoic acid
CID 115542113
3-chloro-N-(4-chlorophenyl)-2-nitroaniline
CID 104838744
4-N-(3-chloro-4-methylphenyl)-6-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23485292
3-chloro-N-(3,5-difluorophenyl)-2-nitroaniline
CID 104838755
3-N-(4-bromo-3-fluorophenyl)-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 80842400

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-3-fluoro-2-nitroaniline?
The IUPAC name of N-(3-chloro-4-methylphenyl)-3-fluoro-2-nitroaniline (CID 63549745) is N-(3-chloro-4-methylphenyl)-3-fluoro-2-nitroaniline.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-3-fluoro-2-nitroaniline?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-3-fluoro-2-nitroaniline is Cc1ccc(Nc2cccc(F)c2[N+](=O)[O-])cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-3-fluoro-2-nitroaniline?
The InChIKey is XSWVSMMCBJNTCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFN2O2/c1-8-5-6-9(7-10(8)14)16-12-4-2-3-11(15)13(12)17(18)19/h2-7,16H,1H3.
What are the key properties of N-(3-chloro-4-methylphenyl)-3-fluoro-2-nitroaniline?
N-(3-chloro-4-methylphenyl)-3-fluoro-2-nitroaniline has a molecular weight of 280.69 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-3-fluoro-2-nitroaniline is sourced from PubChem (CID 63549745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).