3-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-4-nitroaniline

C14H12ClFN2O2 — CID 82864156

IUPAC3-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-4-nitroaniline
SMILESCc1cc(F)ccc1CNc1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C14H12ClFN2O2/c1-9-6-11(16)3-2-10(9)8-17-12-4-5-14(18(19)20)13(15)7-12/h2-7,17H,8H2,1H3
InChIKeyQBCWYOCHPLHNGN-UHFFFAOYSA-N
MW294.71 g/mol
LogP4.31
Rot. Bonds4

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

3-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-4-nitroaniline (PubChem CID 82864156) has the molecular formula C14H12ClFN2O2 and a molecular weight of 294.71 g/mol. Its IUPAC name is 3-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-4-nitroaniline.

Molecular Properties

Compound Name3-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-4-nitroaniline
PubChem CID82864156
Molecular FormulaC14H12ClFN2O2
Molecular Weight294.71 g/mol
Exact Mass294.06
IUPAC Name3-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-4-nitroaniline
SMILESCc1cc(F)ccc1CNc1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C14H12ClFN2O2/c1-9-6-11(16)3-2-10(9)8-17-12-4-5-14(18(19)20)13(15)7-12/h2-7,17H,8H2,1H3
InChIKeyQBCWYOCHPLHNGN-UHFFFAOYSA-N
XLogP4.31
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.71
LogP ≤ 54.31
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

3-fluoro-N-[(5-fluoro-2-nitrophenyl)methyl]-4-methylaniline
CID 43443574
N-[(4-fluoro-2-methylphenyl)methyl]-4,5-dimethyl-2-nitroaniline
CID 63477435
3-chloro-N-[(3-chloro-4-methylphenyl)methyl]-4-nitroaniline
CID 106817045
3-chloro-N-[(4-ethylphenyl)methyl]-4-nitroaniline
CID 82864531
2-[(3-chloro-4-nitroanilino)methyl]-6-fluorophenol
CID 115951767
4-fluoro-N-[(5-fluoro-2-nitrophenyl)methyl]aniline
CID 43443560
2-chloro-5-[(4-fluoro-2-methylphenyl)methylamino]-N-methylbenzamide
CID 62134778
3-chloro-4-ethoxy-N-[(4-fluoro-2-methylphenyl)methyl]aniline
CID 63448864
3-chloro-N-[(2-methoxy-5-methylphenyl)methyl]-4-nitroaniline
CID 82865332
4-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-3-(trifluoromethyl)aniline
CID 63423206
3-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-4-propan-2-yloxyaniline
CID 63445564
3,4-difluoro-N-[(5-fluoro-2-nitrophenyl)methyl]aniline
CID 43443548

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-4-nitroaniline?
The IUPAC name of 3-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-4-nitroaniline (CID 82864156) is 3-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-4-nitroaniline.
What is the SMILES notation for 3-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-4-nitroaniline?
The canonical SMILES for 3-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-4-nitroaniline is Cc1cc(F)ccc1CNc1ccc([N+](=O)[O-])c(Cl)c1.
What is the InChIKey of 3-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-4-nitroaniline?
The InChIKey is QBCWYOCHPLHNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN2O2/c1-9-6-11(16)3-2-10(9)8-17-12-4-5-14(18(19)20)13(15)7-12/h2-7,17H,8H2,1H3.
What are the key properties of 3-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-4-nitroaniline?
3-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-4-nitroaniline has a molecular weight of 294.71 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-4-nitroaniline is sourced from PubChem (CID 82864156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).