2,4-difluoro-N-[(4-methylphenyl)methyl]-6-nitroaniline

C14H12F2N2O2 — CID 81310409

IUPAC2,4-difluoro-N-[(4-methylphenyl)methyl]-6-nitroaniline
SMILESCc1ccc(CNc2c(F)cc(F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H12F2N2O2/c1-9-2-4-10(5-3-9)8-17-14-12(16)6-11(15)7-13(14)18(19)20/h2-7,17H,8H2,1H3
InChIKeySVOLHAQXGRMUPT-UHFFFAOYSA-N
MW278.26 g/mol
LogP3.79
Rot. Bonds4

About 2,4-difluoro-N-[(4-methylphenyl)methyl]-6-nitroaniline

2,4-difluoro-N-[(4-methylphenyl)methyl]-6-nitroaniline (PubChem CID 81310409) has the molecular formula C14H12F2N2O2 and a molecular weight of 278.26 g/mol. Its IUPAC name is 2,4-difluoro-N-[(4-methylphenyl)methyl]-6-nitroaniline.

Molecular Properties

Compound Name2,4-difluoro-N-[(4-methylphenyl)methyl]-6-nitroaniline
PubChem CID81310409
Molecular FormulaC14H12F2N2O2
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Name2,4-difluoro-N-[(4-methylphenyl)methyl]-6-nitroaniline
SMILESCc1ccc(CNc2c(F)cc(F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H12F2N2O2/c1-9-2-4-10(5-3-9)8-17-14-12(16)6-11(15)7-13(14)18(19)20/h2-7,17H,8H2,1H3
InChIKeySVOLHAQXGRMUPT-UHFFFAOYSA-N
XLogP3.79
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 53.79
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-[(3,5-difluorophenyl)methyl]-2,4-difluoro-6-nitroaniline
CID 106528437
N-[(2,5-dimethylphenyl)methyl]-2,4-difluoro-6-nitroaniline
CID 81306539
N-[(4-chloro-3-fluorophenyl)methyl]-2,4-difluoro-6-nitroaniline
CID 81305265
2,4-difluoro-N-[(5-methyl-2-pyridinyl)methyl]-6-nitroaniline
CID 81312042
2-bromo-4,6-difluoro-N-[(4-methylphenyl)methyl]aniline
CID 43168289
N-[(3-ethoxy-4-methoxyphenyl)methyl]-2,4-difluoro-6-nitroaniline
CID 142292064
N-(2,2-dimethylpropyl)-2,4-difluoro-6-nitroaniline
CID 81310142
N-[(5-ethylthiophen-2-yl)methyl]-2,4-difluoro-6-nitroaniline
CID 81309972
2-chloro-4,6-difluoro-N-[(4-nitrophenyl)methyl]aniline
CID 82890271
N-[(3,5-dimethylphenyl)methyl]-2-fluoro-6-nitroaniline
CID 81310965
N-(2,2-dimethoxyethyl)-2,4-difluoro-6-nitroaniline
CID 81310052
4-[(2-fluoro-6-nitroanilino)methyl]phenol
CID 81310612

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[(4-methylphenyl)methyl]-6-nitroaniline?
The IUPAC name of 2,4-difluoro-N-[(4-methylphenyl)methyl]-6-nitroaniline (CID 81310409) is 2,4-difluoro-N-[(4-methylphenyl)methyl]-6-nitroaniline.
What is the SMILES notation for 2,4-difluoro-N-[(4-methylphenyl)methyl]-6-nitroaniline?
The canonical SMILES for 2,4-difluoro-N-[(4-methylphenyl)methyl]-6-nitroaniline is Cc1ccc(CNc2c(F)cc(F)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 2,4-difluoro-N-[(4-methylphenyl)methyl]-6-nitroaniline?
The InChIKey is SVOLHAQXGRMUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N2O2/c1-9-2-4-10(5-3-9)8-17-14-12(16)6-11(15)7-13(14)18(19)20/h2-7,17H,8H2,1H3.
What are the key properties of 2,4-difluoro-N-[(4-methylphenyl)methyl]-6-nitroaniline?
2,4-difluoro-N-[(4-methylphenyl)methyl]-6-nitroaniline has a molecular weight of 278.26 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[(4-methylphenyl)methyl]-6-nitroaniline is sourced from PubChem (CID 81310409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).