N-[(3,4-difluorophenyl)methyl]-3-methyl-2-nitroaniline

C14H12F2N2O2 — CID 102605108

IUPACN-[(3,4-difluorophenyl)methyl]-3-methyl-2-nitroaniline
SMILESCc1cccc(NCc2ccc(F)c(F)c2)c1[N+](=O)[O-]
InChIInChI=1S/C14H12F2N2O2/c1-9-3-2-4-13(14(9)18(19)20)17-8-10-5-6-11(15)12(16)7-10/h2-7,17H,8H2,1H3
InChIKeyXRNMUKLDIUDBDR-UHFFFAOYSA-N
MW278.26 g/mol
LogP3.79
Rot. Bonds4

About N-[(3,4-difluorophenyl)methyl]-3-methyl-2-nitroaniline

N-[(3,4-difluorophenyl)methyl]-3-methyl-2-nitroaniline (PubChem CID 102605108) has the molecular formula C14H12F2N2O2 and a molecular weight of 278.26 g/mol. Its IUPAC name is N-[(3,4-difluorophenyl)methyl]-3-methyl-2-nitroaniline.

Molecular Properties

Compound NameN-[(3,4-difluorophenyl)methyl]-3-methyl-2-nitroaniline
PubChem CID102605108
Molecular FormulaC14H12F2N2O2
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC NameN-[(3,4-difluorophenyl)methyl]-3-methyl-2-nitroaniline
SMILESCc1cccc(NCc2ccc(F)c(F)c2)c1[N+](=O)[O-]
InChIInChI=1S/C14H12F2N2O2/c1-9-3-2-4-13(14(9)18(19)20)17-8-10-5-6-11(15)12(16)7-10/h2-7,17H,8H2,1H3
InChIKeyXRNMUKLDIUDBDR-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-[(3,4-difluorophenyl)methyl]-2-methyl-5-nitroaniline
CID 43425335
N-[(3,4-difluorophenyl)methyl]-2,5-dimethyl-4-nitroaniline
CID 103144911
N-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylsulfonyl-2-nitroaniline
CID 133393380
N-[(3-bromophenyl)methyl]-3-fluoro-2-nitroaniline
CID 61401714
N-[(3,4-difluorophenyl)methyl]-4-methyl-3-nitroaniline
CID 43425317
N-[(3,4-difluorophenyl)methyl]-2-fluoro-6-nitroaniline
CID 81310605
N-[(3,4-difluorophenyl)methyl]-3-nitroaniline
CID 43425288
N-(2,2-dimethylpropyl)-3-methyl-2-nitroaniline
CID 102605102
N-[(4-ethylsulfonylphenyl)methyl]-3-fluoro-2-nitroaniline
CID 122135328
5-bromo-N-[(3,4-difluorophenyl)methyl]-2-nitroaniline
CID 24903008
N-[(3,4-difluorophenyl)methyl]-4-methoxy-2-nitroaniline
CID 43717849
3-fluoro-2-nitro-N-[(3,4,5-trimethoxyphenyl)methyl]aniline
CID 60579307

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-difluorophenyl)methyl]-3-methyl-2-nitroaniline?
The IUPAC name of N-[(3,4-difluorophenyl)methyl]-3-methyl-2-nitroaniline (CID 102605108) is N-[(3,4-difluorophenyl)methyl]-3-methyl-2-nitroaniline.
What is the SMILES notation for N-[(3,4-difluorophenyl)methyl]-3-methyl-2-nitroaniline?
The canonical SMILES for N-[(3,4-difluorophenyl)methyl]-3-methyl-2-nitroaniline is Cc1cccc(NCc2ccc(F)c(F)c2)c1[N+](=O)[O-].
What is the InChIKey of N-[(3,4-difluorophenyl)methyl]-3-methyl-2-nitroaniline?
The InChIKey is XRNMUKLDIUDBDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N2O2/c1-9-3-2-4-13(14(9)18(19)20)17-8-10-5-6-11(15)12(16)7-10/h2-7,17H,8H2,1H3.
What are the key properties of N-[(3,4-difluorophenyl)methyl]-3-methyl-2-nitroaniline?
N-[(3,4-difluorophenyl)methyl]-3-methyl-2-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 N-[(3,4-difluorophenyl)methyl]-3-methyl-2-nitroaniline is sourced from PubChem (CID 102605108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).