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

C13H10F2N2O2 — CID 43425288

IUPACN-[(3,4-difluorophenyl)methyl]-3-nitroaniline
SMILESO=[N+]([O-])c1cccc(NCc2ccc(F)c(F)c2)c1
InChIInChI=1S/C13H10F2N2O2/c14-12-5-4-9(6-13(12)15)8-16-10-2-1-3-11(7-10)17(18)19/h1-7,16H,8H2
InChIKeyILGAIBLVWFUUFL-UHFFFAOYSA-N
MW264.23 g/mol
LogP3.49
Rot. Bonds4

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

N-[(3,4-difluorophenyl)methyl]-3-nitroaniline (PubChem CID 43425288) has the molecular formula C13H10F2N2O2 and a molecular weight of 264.23 g/mol. Its IUPAC name is N-[(3,4-difluorophenyl)methyl]-3-nitroaniline.

Molecular Properties

Compound NameN-[(3,4-difluorophenyl)methyl]-3-nitroaniline
PubChem CID43425288
Molecular FormulaC13H10F2N2O2
Molecular Weight264.23 g/mol
Exact Mass264.07
IUPAC NameN-[(3,4-difluorophenyl)methyl]-3-nitroaniline
SMILESO=[N+]([O-])c1cccc(NCc2ccc(F)c(F)c2)c1
InChIInChI=1S/C13H10F2N2O2/c14-12-5-4-9(6-13(12)15)8-16-10-2-1-3-11(7-10)17(18)19/h1-7,16H,8H2
InChIKeyILGAIBLVWFUUFL-UHFFFAOYSA-N
XLogP3.49
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.23
LogP ≤ 53.49
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]-4-nitroaniline
CID 43425353
3-nitro-N-[(4-nitrophenyl)methyl]aniline
CID 9274128
3-bromo-4-fluoro-N-[(3-nitrophenyl)methyl]aniline
CID 115650290
N-[(4-tert-butylphenyl)methyl]-3-nitroaniline
CID 43425281
N-[(3,4-difluorophenyl)methyl]-2-fluoro-6-nitroaniline
CID 81310605
[3-[(3-nitrophenyl)methylamino]phenyl]methanol
CID 43231446
N-[(3,4-difluorophenyl)methyl]-2-methyl-5-nitroaniline
CID 43425335
N-[(3,4-difluorophenyl)methyl]-4-methyl-3-nitroaniline
CID 43425317
3-bromo-N-[(3,4-difluorophenyl)methyl]-4-nitroaniline
CID 82861601
1-N-[(3,4-difluorophenyl)methyl]-4-nitrobenzene-1,3-diamine
CID 106749175
3-nitro-N-(thiophen-3-ylmethyl)aniline
CID 43717961
N-[(3,4-difluorophenyl)methyl]-3-iodoaniline
CID 28879228

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-difluorophenyl)methyl]-3-nitroaniline?
The IUPAC name of N-[(3,4-difluorophenyl)methyl]-3-nitroaniline (CID 43425288) is N-[(3,4-difluorophenyl)methyl]-3-nitroaniline.
What is the SMILES notation for N-[(3,4-difluorophenyl)methyl]-3-nitroaniline?
The canonical SMILES for N-[(3,4-difluorophenyl)methyl]-3-nitroaniline is O=[N+]([O-])c1cccc(NCc2ccc(F)c(F)c2)c1.
What is the InChIKey of N-[(3,4-difluorophenyl)methyl]-3-nitroaniline?
The InChIKey is ILGAIBLVWFUUFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F2N2O2/c14-12-5-4-9(6-13(12)15)8-16-10-2-1-3-11(7-10)17(18)19/h1-7,16H,8H2.
What are the key properties of N-[(3,4-difluorophenyl)methyl]-3-nitroaniline?
N-[(3,4-difluorophenyl)methyl]-3-nitroaniline has a molecular weight of 264.23 g/mol, XLogP of 3.49, 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-nitroaniline is sourced from PubChem (CID 43425288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).