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

C15H14F2N2O2 — CID 106528446

IUPACN-[(3,5-difluorophenyl)methyl]-2,4-dimethyl-5-nitroaniline
SMILESCc1cc(C)c([N+](=O)[O-])cc1NCc1cc(F)cc(F)c1
InChIInChI=1S/C15H14F2N2O2/c1-9-3-10(2)15(19(20)21)7-14(9)18-8-11-4-12(16)6-13(17)5-11/h3-7,18H,8H2,1-2H3
InChIKeyLDHPHSHWNJMEKP-UHFFFAOYSA-N
MW292.29 g/mol
LogP4.10
Rot. Bonds4

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

N-[(3,5-difluorophenyl)methyl]-2,4-dimethyl-5-nitroaniline (PubChem CID 106528446) has the molecular formula C15H14F2N2O2 and a molecular weight of 292.29 g/mol. Its IUPAC name is N-[(3,5-difluorophenyl)methyl]-2,4-dimethyl-5-nitroaniline.

Molecular Properties

Compound NameN-[(3,5-difluorophenyl)methyl]-2,4-dimethyl-5-nitroaniline
PubChem CID106528446
Molecular FormulaC15H14F2N2O2
Molecular Weight292.29 g/mol
Exact Mass292.10
IUPAC NameN-[(3,5-difluorophenyl)methyl]-2,4-dimethyl-5-nitroaniline
SMILESCc1cc(C)c([N+](=O)[O-])cc1NCc1cc(F)cc(F)c1
InChIInChI=1S/C15H14F2N2O2/c1-9-3-10(2)15(19(20)21)7-14(9)18-8-11-4-12(16)6-13(17)5-11/h3-7,18H,8H2,1-2H3
InChIKeyLDHPHSHWNJMEKP-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

2,4-dimethyl-5-nitro-N-[(5-nitrothiophen-3-yl)methyl]aniline
CID 115650278
N-[(3,4-difluorophenyl)methyl]-2,5-dimethyl-4-nitroaniline
CID 103144911
4-[(2,4-dimethyl-5-nitroanilino)methyl]benzonitrile
CID 115575504
2,4-dimethyl-5-nitro-N-(pyridin-3-ylmethyl)aniline
CID 104757609
N-(2,2-dimethylpropyl)-2,4-dimethyl-5-nitroaniline
CID 104757477
N-[(5-bromo-2-fluorophenyl)methyl]-2,4-dimethyl-5-nitroaniline
CID 104757456
4-[(2,5-dimethyl-4-nitroanilino)methyl]-2-fluorophenol
CID 107686077
N-[(3,5-difluorophenyl)methyl]-2,4-difluoro-6-nitroaniline
CID 106528437
2-[(2,5-dimethyl-4-nitroanilino)methyl]-4-fluorophenol
CID 107694590
N-(2-ethylbutyl)-2,4-dimethyl-5-nitroaniline
CID 113449716
N-[(5-bromofuran-2-yl)methyl]-2,4-dimethyl-5-nitroaniline
CID 104757461
2,4-dimethyl-5-nitro-N-(1,3-oxazol-5-ylmethyl)aniline
CID 113449722

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-difluorophenyl)methyl]-2,4-dimethyl-5-nitroaniline?
The IUPAC name of N-[(3,5-difluorophenyl)methyl]-2,4-dimethyl-5-nitroaniline (CID 106528446) is N-[(3,5-difluorophenyl)methyl]-2,4-dimethyl-5-nitroaniline.
What is the SMILES notation for N-[(3,5-difluorophenyl)methyl]-2,4-dimethyl-5-nitroaniline?
The canonical SMILES for N-[(3,5-difluorophenyl)methyl]-2,4-dimethyl-5-nitroaniline is Cc1cc(C)c([N+](=O)[O-])cc1NCc1cc(F)cc(F)c1.
What is the InChIKey of N-[(3,5-difluorophenyl)methyl]-2,4-dimethyl-5-nitroaniline?
The InChIKey is LDHPHSHWNJMEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N2O2/c1-9-3-10(2)15(19(20)21)7-14(9)18-8-11-4-12(16)6-13(17)5-11/h3-7,18H,8H2,1-2H3.
What are the key properties of N-[(3,5-difluorophenyl)methyl]-2,4-dimethyl-5-nitroaniline?
N-[(3,5-difluorophenyl)methyl]-2,4-dimethyl-5-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-[(3,5-difluorophenyl)methyl]-2,4-dimethyl-5-nitroaniline is sourced from PubChem (CID 106528446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).