4-chloro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline

C13H10ClFN2O2 — CID 107348860

IUPAC4-chloro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline
SMILESO=[N+]([O-])c1cccc(CNc2ccc(Cl)cc2)c1F
InChIInChI=1S/C13H10ClFN2O2/c14-10-4-6-11(7-5-10)16-8-9-2-1-3-12(13(9)15)17(18)19/h1-7,16H,8H2
InChIKeyDWQJZSBUQGZRSI-UHFFFAOYSA-N
MW280.69 g/mol
LogP4.00
Rot. Bonds4

About 4-chloro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline

4-chloro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline (PubChem CID 107348860) has the molecular formula C13H10ClFN2O2 and a molecular weight of 280.69 g/mol. Its IUPAC name is 4-chloro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline.

Molecular Properties

Compound Name4-chloro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline
PubChem CID107348860
Molecular FormulaC13H10ClFN2O2
Molecular Weight280.69 g/mol
Exact Mass280.04
IUPAC Name4-chloro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline
SMILESO=[N+]([O-])c1cccc(CNc2ccc(Cl)cc2)c1F
InChIInChI=1S/C13H10ClFN2O2/c14-10-4-6-11(7-5-10)16-8-9-2-1-3-12(13(9)15)17(18)19/h1-7,16H,8H2
InChIKeyDWQJZSBUQGZRSI-UHFFFAOYSA-N
XLogP4.00
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.69
LogP ≤ 54.00
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

3-bromo-4-fluoro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline
CID 107349431
2-bromo-4-chloro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline
CID 107349313
4-chloro-N-[(4-chloro-2-nitrophenyl)methyl]aniline
CID 62101079
4-chloro-N-[(2,3-difluorophenyl)methyl]-3-nitroaniline
CID 60721599
N-[(3-chloro-2-fluorophenyl)methyl]-3-fluoro-4-nitroaniline
CID 114487646
2-fluoro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline
CID 107348870
2-chloro-4,6-difluoro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline
CID 107349390
2-fluoro-N-[(2-fluoro-3-nitrophenyl)methyl]-5-methylaniline
CID 107348912
2-chloro-N-[(2-fluoro-3-nitrophenyl)methyl]-6-methylaniline
CID 107349267
3-chloro-N-[(2-fluoro-3-nitrophenyl)methyl]-2-methylaniline
CID 107348828
4-chloro-N-[(2,4-dinitrophenyl)methyl]aniline
CID 66221122
4-chloro-N-[(2,3-difluorophenyl)methyl]-2-nitroaniline
CID 63667211

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline?
The IUPAC name of 4-chloro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline (CID 107348860) is 4-chloro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline.
What is the SMILES notation for 4-chloro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline?
The canonical SMILES for 4-chloro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline is O=[N+]([O-])c1cccc(CNc2ccc(Cl)cc2)c1F.
What is the InChIKey of 4-chloro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline?
The InChIKey is DWQJZSBUQGZRSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFN2O2/c14-10-4-6-11(7-5-10)16-8-9-2-1-3-12(13(9)15)17(18)19/h1-7,16H,8H2.
What are the key properties of 4-chloro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline?
4-chloro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline has a molecular weight of 280.69 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline is sourced from PubChem (CID 107348860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).