2,3,4-trifluoro-N-[(4-nitrophenyl)methyl]aniline

C13H9F3N2O2 — CID 28574355

IUPAC2,3,4-trifluoro-N-[(4-nitrophenyl)methyl]aniline
SMILESO=[N+]([O-])c1ccc(CNc2ccc(F)c(F)c2F)cc1
InChIInChI=1S/C13H9F3N2O2/c14-10-5-6-11(13(16)12(10)15)17-7-8-1-3-9(4-2-8)18(19)20/h1-6,17H,7H2
InChIKeyPTCKXGUWTBWBOD-UHFFFAOYSA-N
MW282.22 g/mol
LogP3.62
Rot. Bonds4

About 2,3,4-trifluoro-N-[(4-nitrophenyl)methyl]aniline

2,3,4-trifluoro-N-[(4-nitrophenyl)methyl]aniline (PubChem CID 28574355) has the molecular formula C13H9F3N2O2 and a molecular weight of 282.22 g/mol. Its IUPAC name is 2,3,4-trifluoro-N-[(4-nitrophenyl)methyl]aniline.

Molecular Properties

Compound Name2,3,4-trifluoro-N-[(4-nitrophenyl)methyl]aniline
PubChem CID28574355
Molecular FormulaC13H9F3N2O2
Molecular Weight282.22 g/mol
Exact Mass282.06
IUPAC Name2,3,4-trifluoro-N-[(4-nitrophenyl)methyl]aniline
SMILESO=[N+]([O-])c1ccc(CNc2ccc(F)c(F)c2F)cc1
InChIInChI=1S/C13H9F3N2O2/c14-10-5-6-11(13(16)12(10)15)17-7-8-1-3-9(4-2-8)18(19)20/h1-6,17H,7H2
InChIKeyPTCKXGUWTBWBOD-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': 'halogenated_ring_2', '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

2,5-difluoro-N-[(4-nitrophenyl)methyl]aniline
CID 28574524
2,3,5,6-tetrafluoro-N-[(4-nitrophenyl)methyl]aniline
CID 107643575
3-fluoro-N-[(4-nitrophenyl)methyl]pyridin-4-amine
CID 99835552
4-fluoro-5-methoxy-2-nitro-N-[(4-nitrophenyl)methyl]aniline
CID 133359901
2-(4-nitrophenyl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]acetamide
CID 51146120
N-[(3,4-difluorophenyl)methyl]-4-nitroaniline
CID 43425353
N-[(4-cyclopropylphenyl)methyl]-2-fluoro-4-nitroaniline
CID 79970234
2-chloro-N-[(4-chlorophenyl)methyl]-5-nitroaniline
CID 43718811
4-fluoro-N-[(4-nitrophenyl)methyl]-2-(trifluoromethylsulfonyl)aniline
CID 133283796
N-[(2,3-difluorophenyl)methyl]-1-(4-nitrophenyl)methanamine
CID 60874828
N-[(3,4-difluorophenyl)methyl]-2-methyl-5-nitroaniline
CID 43425335
N-[(3,4-dichlorophenyl)methyl]-2-fluoro-5-nitroaniline
CID 43719036

Frequently Asked Questions

What is the IUPAC name of 2,3,4-trifluoro-N-[(4-nitrophenyl)methyl]aniline?
The IUPAC name of 2,3,4-trifluoro-N-[(4-nitrophenyl)methyl]aniline (CID 28574355) is 2,3,4-trifluoro-N-[(4-nitrophenyl)methyl]aniline.
What is the SMILES notation for 2,3,4-trifluoro-N-[(4-nitrophenyl)methyl]aniline?
The canonical SMILES for 2,3,4-trifluoro-N-[(4-nitrophenyl)methyl]aniline is O=[N+]([O-])c1ccc(CNc2ccc(F)c(F)c2F)cc1.
What is the InChIKey of 2,3,4-trifluoro-N-[(4-nitrophenyl)methyl]aniline?
The InChIKey is PTCKXGUWTBWBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2O2/c14-10-5-6-11(13(16)12(10)15)17-7-8-1-3-9(4-2-8)18(19)20/h1-6,17H,7H2.
What are the key properties of 2,3,4-trifluoro-N-[(4-nitrophenyl)methyl]aniline?
2,3,4-trifluoro-N-[(4-nitrophenyl)methyl]aniline 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 2,3,4-trifluoro-N-[(4-nitrophenyl)methyl]aniline is sourced from PubChem (CID 28574355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).