3-chloro-N-[(2,4-difluoro-5-nitrophenyl)methyl]aniline

C13H9ClF2N2O2 — CID 43762125

IUPAC3-chloro-N-[(2,4-difluoro-5-nitrophenyl)methyl]aniline
SMILESO=[N+]([O-])c1cc(CNc2cccc(Cl)c2)c(F)cc1F
InChIInChI=1S/C13H9ClF2N2O2/c14-9-2-1-3-10(5-9)17-7-8-4-13(18(19)20)12(16)6-11(8)15/h1-6,17H,7H2
InChIKeyXZSADYCYJSIORA-UHFFFAOYSA-N
MW298.68 g/mol
LogP4.14
Rot. Bonds4

About 3-chloro-N-[(2,4-difluoro-5-nitrophenyl)methyl]aniline

3-chloro-N-[(2,4-difluoro-5-nitrophenyl)methyl]aniline (PubChem CID 43762125) has the molecular formula C13H9ClF2N2O2 and a molecular weight of 298.68 g/mol. Its IUPAC name is 3-chloro-N-[(2,4-difluoro-5-nitrophenyl)methyl]aniline.

Molecular Properties

Compound Name3-chloro-N-[(2,4-difluoro-5-nitrophenyl)methyl]aniline
PubChem CID43762125
Molecular FormulaC13H9ClF2N2O2
Molecular Weight298.68 g/mol
Exact Mass298.03
IUPAC Name3-chloro-N-[(2,4-difluoro-5-nitrophenyl)methyl]aniline
SMILESO=[N+]([O-])c1cc(CNc2cccc(Cl)c2)c(F)cc1F
InChIInChI=1S/C13H9ClF2N2O2/c14-9-2-1-3-10(5-9)17-7-8-4-13(18(19)20)12(16)6-11(8)15/h1-6,17H,7H2
InChIKeyXZSADYCYJSIORA-UHFFFAOYSA-N
XLogP4.14
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.68
LogP ≤ 54.14
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

N-[(2,4-difluoro-5-nitrophenyl)methyl]-3-fluoroaniline
CID 43762235
2-chloro-N-[(2,4-difluoro-5-nitrophenyl)methyl]aniline
CID 43763132
N-[(2,4-difluoro-5-nitrophenyl)methyl]-6-fluoropyridin-2-amine
CID 116812899
N-[(4-chloro-2-nitrophenyl)methyl]-3-methylsulfanylaniline
CID 62102707
4-chloro-N-[(2,3-difluorophenyl)methyl]-3-nitroaniline
CID 60721599
N-[(3-chloro-2-fluorophenyl)methyl]-3-fluoro-4-nitroaniline
CID 114487646
N-[(2,4-difluoro-5-nitrophenyl)methyl]-2-ethylaniline
CID 43764592
N-[(4-chloro-2-nitrophenyl)methyl]-3-ethylaniline
CID 62101406
2-chloro-N-[(2,4-difluoro-5-nitrophenyl)methyl]-5-methylaniline
CID 107630959
4-chloro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline
CID 107348860
N-[(2,4-difluorophenyl)methyl]-4-fluoro-3-nitroaniline
CID 43719245
N-(3-chlorophenyl)-3-fluoro-4-nitrobenzenesulfonamide
CID 82813222

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2,4-difluoro-5-nitrophenyl)methyl]aniline?
The IUPAC name of 3-chloro-N-[(2,4-difluoro-5-nitrophenyl)methyl]aniline (CID 43762125) is 3-chloro-N-[(2,4-difluoro-5-nitrophenyl)methyl]aniline.
What is the SMILES notation for 3-chloro-N-[(2,4-difluoro-5-nitrophenyl)methyl]aniline?
The canonical SMILES for 3-chloro-N-[(2,4-difluoro-5-nitrophenyl)methyl]aniline is O=[N+]([O-])c1cc(CNc2cccc(Cl)c2)c(F)cc1F.
What is the InChIKey of 3-chloro-N-[(2,4-difluoro-5-nitrophenyl)methyl]aniline?
The InChIKey is XZSADYCYJSIORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF2N2O2/c14-9-2-1-3-10(5-9)17-7-8-4-13(18(19)20)12(16)6-11(8)15/h1-6,17H,7H2.
What are the key properties of 3-chloro-N-[(2,4-difluoro-5-nitrophenyl)methyl]aniline?
3-chloro-N-[(2,4-difluoro-5-nitrophenyl)methyl]aniline has a molecular weight of 298.68 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(2,4-difluoro-5-nitrophenyl)methyl]aniline is sourced from PubChem (CID 43762125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).