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

C13H10ClFN2O3 — CID 107622617

IUPACN-(4-chloro-3-methoxyphenyl)-3-fluoro-2-nitroaniline
SMILESCOc1cc(Nc2cccc(F)c2[N+](=O)[O-])ccc1Cl
InChIInChI=1S/C13H10ClFN2O3/c1-20-12-7-8(5-6-9(12)14)16-11-4-2-3-10(15)13(11)17(18)19/h2-7,16H,1H3
InChIKeyFNHOPFFRUNFOQX-UHFFFAOYSA-N
MW296.69 g/mol
LogP4.14
Rot. Bonds4

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

N-(4-chloro-3-methoxyphenyl)-3-fluoro-2-nitroaniline (PubChem CID 107622617) has the molecular formula C13H10ClFN2O3 and a molecular weight of 296.69 g/mol. Its IUPAC name is N-(4-chloro-3-methoxyphenyl)-3-fluoro-2-nitroaniline.

Molecular Properties

Compound NameN-(4-chloro-3-methoxyphenyl)-3-fluoro-2-nitroaniline
PubChem CID107622617
Molecular FormulaC13H10ClFN2O3
Molecular Weight296.69 g/mol
Exact Mass296.04
IUPAC NameN-(4-chloro-3-methoxyphenyl)-3-fluoro-2-nitroaniline
SMILESCOc1cc(Nc2cccc(F)c2[N+](=O)[O-])ccc1Cl
InChIInChI=1S/C13H10ClFN2O3/c1-20-12-7-8(5-6-9(12)14)16-11-4-2-3-10(15)13(11)17(18)19/h2-7,16H,1H3
InChIKeyFNHOPFFRUNFOQX-UHFFFAOYSA-N
XLogP4.14
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.69
LogP ≤ 54.14
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

3-N-(4-chloro-3-methoxyphenyl)-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 107623575
N-(3-chloro-4-methylphenyl)-3-fluoro-2-nitroaniline
CID 63549745
4-chloro-N-(3-fluoro-2-nitrophenyl)-2-methoxy-5-methylaniline
CID 63548373
3-chloro-N-(4-methoxyphenyl)-2-nitroaniline
CID 71609935
3-N-(4-methoxy-3-methylphenyl)-2-nitrobenzene-1,3-diamine
CID 80802218
3-chloro-N-(4-chlorophenyl)-2-nitroaniline
CID 104838744
1-N-(3,4-dimethoxyphenyl)-3-fluorobenzene-1,2-diamine
CID 60783176
3-chloro-N-(3,5-difluorophenyl)-2-nitroaniline
CID 104838755
3-(3-fluoro-2-nitroanilino)benzoic acid
CID 60783255
3-N-(4-bromo-3-fluorophenyl)-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 80842400
3-N-(4-methoxyphenyl)-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 80768624
3-fluoro-2-nitro-N-[(3,4,5-trimethoxyphenyl)methyl]aniline
CID 60579307

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-methoxyphenyl)-3-fluoro-2-nitroaniline?
The IUPAC name of N-(4-chloro-3-methoxyphenyl)-3-fluoro-2-nitroaniline (CID 107622617) is N-(4-chloro-3-methoxyphenyl)-3-fluoro-2-nitroaniline.
What is the SMILES notation for N-(4-chloro-3-methoxyphenyl)-3-fluoro-2-nitroaniline?
The canonical SMILES for N-(4-chloro-3-methoxyphenyl)-3-fluoro-2-nitroaniline is COc1cc(Nc2cccc(F)c2[N+](=O)[O-])ccc1Cl.
What is the InChIKey of N-(4-chloro-3-methoxyphenyl)-3-fluoro-2-nitroaniline?
The InChIKey is FNHOPFFRUNFOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFN2O3/c1-20-12-7-8(5-6-9(12)14)16-11-4-2-3-10(15)13(11)17(18)19/h2-7,16H,1H3.
What are the key properties of N-(4-chloro-3-methoxyphenyl)-3-fluoro-2-nitroaniline?
N-(4-chloro-3-methoxyphenyl)-3-fluoro-2-nitroaniline has a molecular weight of 296.69 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-methoxyphenyl)-3-fluoro-2-nitroaniline is sourced from PubChem (CID 107622617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).