4-chloro-N-(3-fluoro-2-nitrophenyl)-2-methoxy-5-methylaniline

C14H12ClFN2O3 — CID 63548373

IUPAC4-chloro-N-(3-fluoro-2-nitrophenyl)-2-methoxy-5-methylaniline
SMILESCOc1cc(Cl)c(C)cc1Nc1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C14H12ClFN2O3/c1-8-6-12(13(21-2)7-9(8)15)17-11-5-3-4-10(16)14(11)18(19)20/h3-7,17H,1-2H3
InChIKeyKTWOJCQWSFXBSO-UHFFFAOYSA-N
MW310.71 g/mol
LogP4.45
Rot. Bonds4

About 4-chloro-N-(3-fluoro-2-nitrophenyl)-2-methoxy-5-methylaniline

4-chloro-N-(3-fluoro-2-nitrophenyl)-2-methoxy-5-methylaniline (PubChem CID 63548373) has the molecular formula C14H12ClFN2O3 and a molecular weight of 310.71 g/mol. Its IUPAC name is 4-chloro-N-(3-fluoro-2-nitrophenyl)-2-methoxy-5-methylaniline.

Molecular Properties

Compound Name4-chloro-N-(3-fluoro-2-nitrophenyl)-2-methoxy-5-methylaniline
PubChem CID63548373
Molecular FormulaC14H12ClFN2O3
Molecular Weight310.71 g/mol
Exact Mass310.05
IUPAC Name4-chloro-N-(3-fluoro-2-nitrophenyl)-2-methoxy-5-methylaniline
SMILESCOc1cc(Cl)c(C)cc1Nc1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C14H12ClFN2O3/c1-8-6-12(13(21-2)7-9(8)15)17-11-5-3-4-10(16)14(11)18(19)20/h3-7,17H,1-2H3
InChIKeyKTWOJCQWSFXBSO-UHFFFAOYSA-N
XLogP4.45
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.71
LogP ≤ 54.45
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-(4-chloro-3-methoxyphenyl)-3-fluoro-2-nitroaniline
CID 107622617
N-(3-chloro-4-methylphenyl)-3-fluoro-2-nitroaniline
CID 63549745
2-(4-chloro-2-methoxy-5-methylanilino)benzonitrile
CID 28550578
3-N-(4-chloro-3-methoxyphenyl)-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 107623575
2-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-(2-fluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112929358
3-fluoro-N-(2-methylsulfanylphenyl)-2-nitroaniline
CID 107645666
N,3-difluoro-2-nitroaniline
CID 87619715
4-chloro-2-N-(4-chloro-2-methoxy-5-methylphenyl)benzene-1,2-diamine
CID 115468524
6-(4-chloro-2-methoxy-5-methylanilino)-N-(2-fluorophenyl)pyridazine-3-carboxamide
CID 109128448
2-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-(2-fluorophenyl)pyrimidine-2,4-diamine
CID 112903458
4-N-(4-chloro-2-methoxy-5-methylphenyl)-2-N-(2,6-difluorophenyl)pyrimidine-2,4-diamine
CID 112906745
3-fluoro-2-nitro-N-[(3,4,5-trimethoxyphenyl)methyl]aniline
CID 60579307

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3-fluoro-2-nitrophenyl)-2-methoxy-5-methylaniline?
The IUPAC name of 4-chloro-N-(3-fluoro-2-nitrophenyl)-2-methoxy-5-methylaniline (CID 63548373) is 4-chloro-N-(3-fluoro-2-nitrophenyl)-2-methoxy-5-methylaniline.
What is the SMILES notation for 4-chloro-N-(3-fluoro-2-nitrophenyl)-2-methoxy-5-methylaniline?
The canonical SMILES for 4-chloro-N-(3-fluoro-2-nitrophenyl)-2-methoxy-5-methylaniline is COc1cc(Cl)c(C)cc1Nc1cccc(F)c1[N+](=O)[O-].
What is the InChIKey of 4-chloro-N-(3-fluoro-2-nitrophenyl)-2-methoxy-5-methylaniline?
The InChIKey is KTWOJCQWSFXBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN2O3/c1-8-6-12(13(21-2)7-9(8)15)17-11-5-3-4-10(16)14(11)18(19)20/h3-7,17H,1-2H3.
What are the key properties of 4-chloro-N-(3-fluoro-2-nitrophenyl)-2-methoxy-5-methylaniline?
4-chloro-N-(3-fluoro-2-nitrophenyl)-2-methoxy-5-methylaniline has a molecular weight of 310.71 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(3-fluoro-2-nitrophenyl)-2-methoxy-5-methylaniline is sourced from PubChem (CID 63548373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).