2,3,5,6-tetrafluoro-N-[(4-nitrophenyl)methyl]aniline

C13H8F4N2O2 — CID 107643575

IUPAC2,3,5,6-tetrafluoro-N-[(4-nitrophenyl)methyl]aniline
SMILESO=[N+]([O-])c1ccc(CNc2c(F)c(F)cc(F)c2F)cc1
InChIInChI=1S/C13H8F4N2O2/c14-9-5-10(15)12(17)13(11(9)16)18-6-7-1-3-8(4-2-7)19(20)21/h1-5,18H,6H2
InChIKeyQKUZIKAAZWGZRL-UHFFFAOYSA-N
MW300.21 g/mol
LogP3.76
Rot. Bonds4

About 2,3,5,6-tetrafluoro-N-[(4-nitrophenyl)methyl]aniline

2,3,5,6-tetrafluoro-N-[(4-nitrophenyl)methyl]aniline (PubChem CID 107643575) has the molecular formula C13H8F4N2O2 and a molecular weight of 300.21 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-N-[(4-nitrophenyl)methyl]aniline.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-N-[(4-nitrophenyl)methyl]aniline
PubChem CID107643575
Molecular FormulaC13H8F4N2O2
Molecular Weight300.21 g/mol
Exact Mass300.05
IUPAC Name2,3,5,6-tetrafluoro-N-[(4-nitrophenyl)methyl]aniline
SMILESO=[N+]([O-])c1ccc(CNc2c(F)c(F)cc(F)c2F)cc1
InChIInChI=1S/C13H8F4N2O2/c14-9-5-10(15)12(17)13(11(9)16)18-6-7-1-3-8(4-2-7)19(20)21/h1-5,18H,6H2
InChIKeyQKUZIKAAZWGZRL-UHFFFAOYSA-N
XLogP3.76
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.21
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,3,4-trifluoro-N-[(4-nitrophenyl)methyl]aniline
CID 28574355
2-chloro-4,6-difluoro-N-[(4-nitrophenyl)methyl]aniline
CID 82890271
2,5-difluoro-N-[(4-nitrophenyl)methyl]aniline
CID 28574524
2,3,5,6-tetrafluoro-N-[(4-iodophenyl)methyl]aniline
CID 107644269
2,3,5,6-tetrafluoro-N-[(5-nitrothiophen-3-yl)methyl]aniline
CID 107643811
4-[(2,3,5,6-tetrafluoroanilino)methyl]benzonitrile
CID 107643632
N-[(3,4-difluorophenyl)methyl]-4-nitroaniline
CID 43425353
N-[[4-(difluoromethyl)phenyl]methyl]-2,3,5,6-tetrafluoroaniline
CID 107643770
4-[(2,3-difluoro-6-nitroanilino)methyl]benzonitrile
CID 62531435
2-fluoro-5-[(4-nitrophenyl)methylamino]benzoic acid
CID 43727806
2-fluoro-4-[(4-nitroanilino)methyl]phenol
CID 83325465
2-fluoro-N-[(4-nitrophenyl)methyl]pyridin-4-amine
CID 106192668

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-N-[(4-nitrophenyl)methyl]aniline?
The IUPAC name of 2,3,5,6-tetrafluoro-N-[(4-nitrophenyl)methyl]aniline (CID 107643575) is 2,3,5,6-tetrafluoro-N-[(4-nitrophenyl)methyl]aniline.
What is the SMILES notation for 2,3,5,6-tetrafluoro-N-[(4-nitrophenyl)methyl]aniline?
The canonical SMILES for 2,3,5,6-tetrafluoro-N-[(4-nitrophenyl)methyl]aniline is O=[N+]([O-])c1ccc(CNc2c(F)c(F)cc(F)c2F)cc1.
What is the InChIKey of 2,3,5,6-tetrafluoro-N-[(4-nitrophenyl)methyl]aniline?
The InChIKey is QKUZIKAAZWGZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F4N2O2/c14-9-5-10(15)12(17)13(11(9)16)18-6-7-1-3-8(4-2-7)19(20)21/h1-5,18H,6H2.
What are the key properties of 2,3,5,6-tetrafluoro-N-[(4-nitrophenyl)methyl]aniline?
2,3,5,6-tetrafluoro-N-[(4-nitrophenyl)methyl]aniline has a molecular weight of 300.21 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-N-[(4-nitrophenyl)methyl]aniline is sourced from PubChem (CID 107643575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).