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

C14H12ClFN2O2 — CID 62121278

IUPAC4-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-3-nitroaniline
SMILESCc1cc(CNc2ccc(Cl)c([N+](=O)[O-])c2)ccc1F
InChIInChI=1S/C14H12ClFN2O2/c1-9-6-10(2-5-13(9)16)8-17-11-3-4-12(15)14(7-11)18(19)20/h2-7,17H,8H2,1H3
InChIKeyHDISKRBWNZSDPU-UHFFFAOYSA-N
MW294.71 g/mol
LogP4.31
Rot. Bonds4

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

4-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-3-nitroaniline (PubChem CID 62121278) has the molecular formula C14H12ClFN2O2 and a molecular weight of 294.71 g/mol. Its IUPAC name is 4-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-3-nitroaniline.

Molecular Properties

Compound Name4-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-3-nitroaniline
PubChem CID62121278
Molecular FormulaC14H12ClFN2O2
Molecular Weight294.71 g/mol
Exact Mass294.06
IUPAC Name4-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-3-nitroaniline
SMILESCc1cc(CNc2ccc(Cl)c([N+](=O)[O-])c2)ccc1F
InChIInChI=1S/C14H12ClFN2O2/c1-9-6-10(2-5-13(9)16)8-17-11-3-4-12(15)14(7-11)18(19)20/h2-7,17H,8H2,1H3
InChIKeyHDISKRBWNZSDPU-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

N-[(4-chloro-3-nitrophenyl)methyl]-3,4-difluoroaniline
CID 81301254
4-chloro-N-[(3,4-dichlorophenyl)methyl]-3-nitroaniline
CID 22217217
N-[(3,4-difluorophenyl)methyl]-4-methyl-3-nitroaniline
CID 43425317
N-[(4-chlorophenyl)methyl]-4-fluoro-3-nitroaniline
CID 43232414
N-[(4-chloro-3-fluorophenyl)methyl]-4-ethyl-3-nitroaniline
CID 63445324
N-[(4-chloro-3-nitrophenyl)methyl]-4-ethylaniline
CID 115281337
5-chloro-N-[(4-chloro-3-nitrophenyl)methyl]-2-fluoroaniline
CID 115558116
4-chloro-N-[(2,3-difluorophenyl)methyl]-3-nitroaniline
CID 60721599
2-fluoro-5-[(4-methyl-3-nitroanilino)methyl]benzonitrile
CID 107936143
3-chloro-N-[(3-chloro-4-methylphenyl)methyl]-4-nitroaniline
CID 106817045
N-[(4-bromo-3-fluorophenyl)methyl]-4-methyl-3-nitroaniline
CID 81436605
N-[(3-chloro-4-fluorophenyl)methyl]-3-methoxy-4-nitroaniline
CID 63670149

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-3-nitroaniline?
The IUPAC name of 4-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-3-nitroaniline (CID 62121278) is 4-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-3-nitroaniline.
What is the SMILES notation for 4-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-3-nitroaniline?
The canonical SMILES for 4-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-3-nitroaniline is Cc1cc(CNc2ccc(Cl)c([N+](=O)[O-])c2)ccc1F.
What is the InChIKey of 4-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-3-nitroaniline?
The InChIKey is HDISKRBWNZSDPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN2O2/c1-9-6-10(2-5-13(9)16)8-17-11-3-4-12(15)14(7-11)18(19)20/h2-7,17H,8H2,1H3.
What are the key properties of 4-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-3-nitroaniline?
4-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-3-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 4-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-3-nitroaniline is sourced from PubChem (CID 62121278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).