3-chloro-5-fluoro-N-[(3-fluoro-5-nitrophenyl)methyl]aniline

C13H9ClF2N2O2 — CID 107364783

IUPAC3-chloro-5-fluoro-N-[(3-fluoro-5-nitrophenyl)methyl]aniline
SMILESO=[N+]([O-])c1cc(F)cc(CNc2cc(F)cc(Cl)c2)c1
InChIInChI=1S/C13H9ClF2N2O2/c14-9-3-11(16)5-12(4-9)17-7-8-1-10(15)6-13(2-8)18(19)20/h1-6,17H,7H2
InChIKeyRVBLCQJFNFXRNY-UHFFFAOYSA-N
MW298.68 g/mol
LogP4.14
Rot. Bonds4

About 3-chloro-5-fluoro-N-[(3-fluoro-5-nitrophenyl)methyl]aniline

3-chloro-5-fluoro-N-[(3-fluoro-5-nitrophenyl)methyl]aniline (PubChem CID 107364783) has the molecular formula C13H9ClF2N2O2 and a molecular weight of 298.68 g/mol. Its IUPAC name is 3-chloro-5-fluoro-N-[(3-fluoro-5-nitrophenyl)methyl]aniline.

Molecular Properties

Compound Name3-chloro-5-fluoro-N-[(3-fluoro-5-nitrophenyl)methyl]aniline
PubChem CID107364783
Molecular FormulaC13H9ClF2N2O2
Molecular Weight298.68 g/mol
Exact Mass298.03
IUPAC Name3-chloro-5-fluoro-N-[(3-fluoro-5-nitrophenyl)methyl]aniline
SMILESO=[N+]([O-])c1cc(F)cc(CNc2cc(F)cc(Cl)c2)c1
InChIInChI=1S/C13H9ClF2N2O2/c14-9-3-11(16)5-12(4-9)17-7-8-1-10(15)6-13(2-8)18(19)20/h1-6,17H,7H2
InChIKeyRVBLCQJFNFXRNY-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-[(3,5-dichlorophenyl)methyl]-3-fluoro-5-nitroaniline
CID 107334707
N-(3-chloro-5-fluorophenyl)-3-fluoro-5-nitroaniline
CID 107368860
3-chloro-N-[(3-fluoro-5-nitrophenyl)methyl]-4-methylaniline
CID 115980233
3-chloro-5-fluoro-N-[(5-nitrothiophen-3-yl)methyl]aniline
CID 103773239
N-[(3-fluoro-5-nitrophenyl)methyl]-4-propan-2-ylaniline
CID 115980258
3-fluoro-5-nitro-N-(pyrimidin-5-ylmethyl)aniline
CID 107334664
N-[(2,6-dichlorophenyl)methyl]-3-fluoro-5-nitroaniline
CID 107334655
3,5-dichloro-N-[(4-nitrophenyl)methyl]aniline
CID 29271564
3-fluoro-N-[[4-(methoxymethyl)phenyl]methyl]-5-nitroaniline
CID 107334714
N-benzyl-3-chloro-5-nitroaniline
CID 125116180
N-[(5-chlorofuran-2-yl)methyl]-3-fluoro-5-nitroaniline
CID 107334602
2-fluoro-4-[(3-fluoro-5-nitroanilino)methyl]phenol
CID 107686116

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-fluoro-N-[(3-fluoro-5-nitrophenyl)methyl]aniline?
The IUPAC name of 3-chloro-5-fluoro-N-[(3-fluoro-5-nitrophenyl)methyl]aniline (CID 107364783) is 3-chloro-5-fluoro-N-[(3-fluoro-5-nitrophenyl)methyl]aniline.
What is the SMILES notation for 3-chloro-5-fluoro-N-[(3-fluoro-5-nitrophenyl)methyl]aniline?
The canonical SMILES for 3-chloro-5-fluoro-N-[(3-fluoro-5-nitrophenyl)methyl]aniline is O=[N+]([O-])c1cc(F)cc(CNc2cc(F)cc(Cl)c2)c1.
What is the InChIKey of 3-chloro-5-fluoro-N-[(3-fluoro-5-nitrophenyl)methyl]aniline?
The InChIKey is RVBLCQJFNFXRNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF2N2O2/c14-9-3-11(16)5-12(4-9)17-7-8-1-10(15)6-13(2-8)18(19)20/h1-6,17H,7H2.
What are the key properties of 3-chloro-5-fluoro-N-[(3-fluoro-5-nitrophenyl)methyl]aniline?
3-chloro-5-fluoro-N-[(3-fluoro-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-5-fluoro-N-[(3-fluoro-5-nitrophenyl)methyl]aniline is sourced from PubChem (CID 107364783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).