N-[(3,4-difluorophenyl)methyl]-2,5-dimethyl-4-nitroaniline

C15H14F2N2O2 — CID 103144911

IUPACN-[(3,4-difluorophenyl)methyl]-2,5-dimethyl-4-nitroaniline
SMILESCc1cc([N+](=O)[O-])c(C)cc1NCc1ccc(F)c(F)c1
InChIInChI=1S/C15H14F2N2O2/c1-9-6-15(19(20)21)10(2)5-14(9)18-8-11-3-4-12(16)13(17)7-11/h3-7,18H,8H2,1-2H3
InChIKeyIERNCUNJJVOWKM-UHFFFAOYSA-N
MW292.29 g/mol
LogP4.10
Rot. Bonds4

About N-[(3,4-difluorophenyl)methyl]-2,5-dimethyl-4-nitroaniline

N-[(3,4-difluorophenyl)methyl]-2,5-dimethyl-4-nitroaniline (PubChem CID 103144911) has the molecular formula C15H14F2N2O2 and a molecular weight of 292.29 g/mol. Its IUPAC name is N-[(3,4-difluorophenyl)methyl]-2,5-dimethyl-4-nitroaniline.

Molecular Properties

Compound NameN-[(3,4-difluorophenyl)methyl]-2,5-dimethyl-4-nitroaniline
PubChem CID103144911
Molecular FormulaC15H14F2N2O2
Molecular Weight292.29 g/mol
Exact Mass292.10
IUPAC NameN-[(3,4-difluorophenyl)methyl]-2,5-dimethyl-4-nitroaniline
SMILESCc1cc([N+](=O)[O-])c(C)cc1NCc1ccc(F)c(F)c1
InChIInChI=1S/C15H14F2N2O2/c1-9-6-15(19(20)21)10(2)5-14(9)18-8-11-3-4-12(16)13(17)7-11/h3-7,18H,8H2,1-2H3
InChIKeyIERNCUNJJVOWKM-UHFFFAOYSA-N
XLogP4.10
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 54.10
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

4-[(2,5-dimethyl-4-nitroanilino)methyl]-2-fluorophenol
CID 107686077
N-[(3,4-difluorophenyl)methyl]-2-methyl-5-nitroaniline
CID 43425335
N-[(3,4-difluorophenyl)methyl]-4-methyl-3-nitroaniline
CID 43425317
5-bromo-4-fluoro-N-[(3-fluoro-4-nitrophenyl)methyl]-2-methylaniline
CID 107591900
N-[(3,4-difluorophenyl)methyl]-3-methyl-2-nitroaniline
CID 102605108
N-[(3,5-difluorophenyl)methyl]-2,4-dimethyl-5-nitroaniline
CID 106528446
5-bromo-N-[(3,4-difluorophenyl)methyl]-2-nitroaniline
CID 24903008
N-[(3,4-difluorophenyl)methyl]-4-methoxy-2-nitroaniline
CID 43717849
2,5-dimethyl-N-[(2-methylphenyl)methyl]-4-nitroaniline
CID 103144964
2-[(2,5-dimethyl-4-nitroanilino)methyl]-4-fluorophenol
CID 107694590
4-chloro-2-[(2,5-dimethyl-4-nitroanilino)methyl]phenol
CID 103144866
N-[(5-bromo-2-fluorophenyl)methyl]-2,4-dimethyl-5-nitroaniline
CID 104757456

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-difluorophenyl)methyl]-2,5-dimethyl-4-nitroaniline?
The IUPAC name of N-[(3,4-difluorophenyl)methyl]-2,5-dimethyl-4-nitroaniline (CID 103144911) is N-[(3,4-difluorophenyl)methyl]-2,5-dimethyl-4-nitroaniline.
What is the SMILES notation for N-[(3,4-difluorophenyl)methyl]-2,5-dimethyl-4-nitroaniline?
The canonical SMILES for N-[(3,4-difluorophenyl)methyl]-2,5-dimethyl-4-nitroaniline is Cc1cc([N+](=O)[O-])c(C)cc1NCc1ccc(F)c(F)c1.
What is the InChIKey of N-[(3,4-difluorophenyl)methyl]-2,5-dimethyl-4-nitroaniline?
The InChIKey is IERNCUNJJVOWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N2O2/c1-9-6-15(19(20)21)10(2)5-14(9)18-8-11-3-4-12(16)13(17)7-11/h3-7,18H,8H2,1-2H3.
What are the key properties of N-[(3,4-difluorophenyl)methyl]-2,5-dimethyl-4-nitroaniline?
N-[(3,4-difluorophenyl)methyl]-2,5-dimethyl-4-nitroaniline has a molecular weight of 292.29 g/mol, XLogP of 4.10, 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]-2,5-dimethyl-4-nitroaniline is sourced from PubChem (CID 103144911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).