N-[[3-(difluoromethyl)phenyl]methyl]-5-fluoro-2-nitroaniline

C14H11F3N2O2 — CID 115526697

IUPACN-[[3-(difluoromethyl)phenyl]methyl]-5-fluoro-2-nitroaniline
SMILESO=[N+]([O-])c1ccc(F)cc1NCc1cccc(C(F)F)c1
InChIInChI=1S/C14H11F3N2O2/c15-11-4-5-13(19(20)21)12(7-11)18-8-9-2-1-3-10(6-9)14(16)17/h1-7,14,18H,8H2
InChIKeyBETKJLUUJKPNAB-UHFFFAOYSA-N
MW296.25 g/mol
LogP4.28
Rot. Bonds5

About N-[[3-(difluoromethyl)phenyl]methyl]-5-fluoro-2-nitroaniline

N-[[3-(difluoromethyl)phenyl]methyl]-5-fluoro-2-nitroaniline (PubChem CID 115526697) has the molecular formula C14H11F3N2O2 and a molecular weight of 296.25 g/mol. Its IUPAC name is N-[[3-(difluoromethyl)phenyl]methyl]-5-fluoro-2-nitroaniline.

Molecular Properties

Compound NameN-[[3-(difluoromethyl)phenyl]methyl]-5-fluoro-2-nitroaniline
PubChem CID115526697
Molecular FormulaC14H11F3N2O2
Molecular Weight296.25 g/mol
Exact Mass296.08
IUPAC NameN-[[3-(difluoromethyl)phenyl]methyl]-5-fluoro-2-nitroaniline
SMILESO=[N+]([O-])c1ccc(F)cc1NCc1cccc(C(F)F)c1
InChIInChI=1S/C14H11F3N2O2/c15-11-4-5-13(19(20)21)12(7-11)18-8-9-2-1-3-10(6-9)14(16)17/h1-7,14,18H,8H2
InChIKeyBETKJLUUJKPNAB-UHFFFAOYSA-N
XLogP4.28
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.25
LogP ≤ 54.28
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

5-fluoro-2-nitro-N-[(3-nitrophenyl)methyl]aniline
CID 62504025
N-[(3-bromophenyl)methyl]-5-fluoro-2-nitroaniline
CID 58707323
N-[(3-chlorophenyl)methyl]-5-fluoro-2-nitroaniline
CID 58707301
5-fluoro-N-[(3-methoxyphenyl)methyl]-2-nitroaniline
CID 62377280
N-[[3-(difluoromethyl)phenyl]methyl]-2-fluoro-4-nitroaniline
CID 115526428
N-[(4-bromophenyl)methyl]-5-fluoro-2-nitroaniline
CID 62376062
N-[[3-(difluoromethyl)phenyl]methyl]-2,4,5-trifluoroaniline
CID 115526484
N-[(3-fluorophenyl)methyl]-2,4-dinitroaniline
CID 5031170
4-fluoro-2-[(5-fluoro-2-nitroanilino)methyl]phenol
CID 107694527
N-[(2-bromo-5-fluorophenyl)methyl]-5-fluoro-2-nitroaniline
CID 62376249
4-bromo-N-[(3-fluorophenyl)methyl]-2-nitroaniline
CID 24902961
2-[(5-fluoro-2-nitroanilino)methyl]-6-methylphenol
CID 115951747

Frequently Asked Questions

What is the IUPAC name of N-[[3-(difluoromethyl)phenyl]methyl]-5-fluoro-2-nitroaniline?
The IUPAC name of N-[[3-(difluoromethyl)phenyl]methyl]-5-fluoro-2-nitroaniline (CID 115526697) is N-[[3-(difluoromethyl)phenyl]methyl]-5-fluoro-2-nitroaniline.
What is the SMILES notation for N-[[3-(difluoromethyl)phenyl]methyl]-5-fluoro-2-nitroaniline?
The canonical SMILES for N-[[3-(difluoromethyl)phenyl]methyl]-5-fluoro-2-nitroaniline is O=[N+]([O-])c1ccc(F)cc1NCc1cccc(C(F)F)c1.
What is the InChIKey of N-[[3-(difluoromethyl)phenyl]methyl]-5-fluoro-2-nitroaniline?
The InChIKey is BETKJLUUJKPNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O2/c15-11-4-5-13(19(20)21)12(7-11)18-8-9-2-1-3-10(6-9)14(16)17/h1-7,14,18H,8H2.
What are the key properties of N-[[3-(difluoromethyl)phenyl]methyl]-5-fluoro-2-nitroaniline?
N-[[3-(difluoromethyl)phenyl]methyl]-5-fluoro-2-nitroaniline has a molecular weight of 296.25 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(difluoromethyl)phenyl]methyl]-5-fluoro-2-nitroaniline is sourced from PubChem (CID 115526697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).