N-[(3,4-difluorophenyl)methyl]-2-fluoro-6-nitroaniline

C13H9F3N2O2 — CID 81310605

IUPACN-[(3,4-difluorophenyl)methyl]-2-fluoro-6-nitroaniline
SMILESO=[N+]([O-])c1cccc(F)c1NCc1ccc(F)c(F)c1
InChIInChI=1S/C13H9F3N2O2/c14-9-5-4-8(6-11(9)16)7-17-13-10(15)2-1-3-12(13)18(19)20/h1-6,17H,7H2
InChIKeyCOLNYBPNWOFUOW-UHFFFAOYSA-N
MW282.22 g/mol
LogP3.62
Rot. Bonds4

About N-[(3,4-difluorophenyl)methyl]-2-fluoro-6-nitroaniline

N-[(3,4-difluorophenyl)methyl]-2-fluoro-6-nitroaniline (PubChem CID 81310605) has the molecular formula C13H9F3N2O2 and a molecular weight of 282.22 g/mol. Its IUPAC name is N-[(3,4-difluorophenyl)methyl]-2-fluoro-6-nitroaniline.

Molecular Properties

Compound NameN-[(3,4-difluorophenyl)methyl]-2-fluoro-6-nitroaniline
PubChem CID81310605
Molecular FormulaC13H9F3N2O2
Molecular Weight282.22 g/mol
Exact Mass282.06
IUPAC NameN-[(3,4-difluorophenyl)methyl]-2-fluoro-6-nitroaniline
SMILESO=[N+]([O-])c1cccc(F)c1NCc1ccc(F)c(F)c1
InChIInChI=1S/C13H9F3N2O2/c14-9-5-4-8(6-11(9)16)7-17-13-10(15)2-1-3-12(13)18(19)20/h1-6,17H,7H2
InChIKeyCOLNYBPNWOFUOW-UHFFFAOYSA-N
XLogP3.62
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.22
LogP ≤ 53.62
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-fluoro-5-[(2-fluoro-6-nitroanilino)methyl]benzonitrile
CID 107936238
2,6-difluoro-4-[(2-fluoro-6-nitroanilino)methyl]phenol
CID 81305609
2-fluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]-6-nitroaniline
CID 81305794
4-[(2-fluoro-6-nitroanilino)methyl]phenol
CID 81310612
N-[(3,5-dimethylphenyl)methyl]-2-fluoro-6-nitroaniline
CID 81310965
2-fluoro-6-nitro-N-(thiophen-3-ylmethyl)aniline
CID 81309803
4-[(2-fluoro-6-nitroanilino)methyl]benzamide
CID 81306059
N-[(3,4-difluorophenyl)methyl]-3-nitroaniline
CID 43425288
N-[(1-ethylpyrrol-3-yl)methyl]-2-fluoro-6-nitroaniline
CID 81310609
N-[(4-chlorothiophen-2-yl)methyl]-2-fluoro-6-nitroaniline
CID 81310529
N-[(3,4-difluorophenyl)methyl]-4-nitroaniline
CID 43425353
N-[(2-bromophenyl)methyl]-2-fluoro-6-nitroaniline
CID 81309795

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-difluorophenyl)methyl]-2-fluoro-6-nitroaniline?
The IUPAC name of N-[(3,4-difluorophenyl)methyl]-2-fluoro-6-nitroaniline (CID 81310605) is N-[(3,4-difluorophenyl)methyl]-2-fluoro-6-nitroaniline.
What is the SMILES notation for N-[(3,4-difluorophenyl)methyl]-2-fluoro-6-nitroaniline?
The canonical SMILES for N-[(3,4-difluorophenyl)methyl]-2-fluoro-6-nitroaniline is O=[N+]([O-])c1cccc(F)c1NCc1ccc(F)c(F)c1.
What is the InChIKey of N-[(3,4-difluorophenyl)methyl]-2-fluoro-6-nitroaniline?
The InChIKey is COLNYBPNWOFUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2O2/c14-9-5-4-8(6-11(9)16)7-17-13-10(15)2-1-3-12(13)18(19)20/h1-6,17H,7H2.
What are the key properties of N-[(3,4-difluorophenyl)methyl]-2-fluoro-6-nitroaniline?
N-[(3,4-difluorophenyl)methyl]-2-fluoro-6-nitroaniline has a molecular weight of 282.22 g/mol, XLogP of 3.62, 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-fluoro-6-nitroaniline is sourced from PubChem (CID 81310605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).