N-[(3,5-dichlorophenyl)methyl]-3-fluoro-5-nitroaniline

C13H9Cl2FN2O2 — CID 107334707

IUPACN-[(3,5-dichlorophenyl)methyl]-3-fluoro-5-nitroaniline
SMILESO=[N+]([O-])c1cc(F)cc(NCc2cc(Cl)cc(Cl)c2)c1
InChIInChI=1S/C13H9Cl2FN2O2/c14-9-1-8(2-10(15)3-9)7-17-12-4-11(16)5-13(6-12)18(19)20/h1-6,17H,7H2
InChIKeySLROWTDEYGAQHL-UHFFFAOYSA-N
MW315.13 g/mol
LogP4.65
Rot. Bonds4

About N-[(3,5-dichlorophenyl)methyl]-3-fluoro-5-nitroaniline

N-[(3,5-dichlorophenyl)methyl]-3-fluoro-5-nitroaniline (PubChem CID 107334707) has the molecular formula C13H9Cl2FN2O2 and a molecular weight of 315.13 g/mol. Its IUPAC name is N-[(3,5-dichlorophenyl)methyl]-3-fluoro-5-nitroaniline.

Molecular Properties

Compound NameN-[(3,5-dichlorophenyl)methyl]-3-fluoro-5-nitroaniline
PubChem CID107334707
Molecular FormulaC13H9Cl2FN2O2
Molecular Weight315.13 g/mol
Exact Mass314.00
IUPAC NameN-[(3,5-dichlorophenyl)methyl]-3-fluoro-5-nitroaniline
SMILESO=[N+]([O-])c1cc(F)cc(NCc2cc(Cl)cc(Cl)c2)c1
InChIInChI=1S/C13H9Cl2FN2O2/c14-9-1-8(2-10(15)3-9)7-17-12-4-11(16)5-13(6-12)18(19)20/h1-6,17H,7H2
InChIKeySLROWTDEYGAQHL-UHFFFAOYSA-N
XLogP4.65
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.13
LogP ≤ 54.65
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-chloro-5-fluoro-N-[(3-fluoro-5-nitrophenyl)methyl]aniline
CID 107364783
N-[(2,6-dichlorophenyl)methyl]-3-fluoro-5-nitroaniline
CID 107334655
3-fluoro-5-nitro-N-(pyrimidin-5-ylmethyl)aniline
CID 107334664
N-(3-chloro-5-fluorophenyl)-3-fluoro-5-nitroaniline
CID 107368860
N-[(5-chlorofuran-2-yl)methyl]-3-fluoro-5-nitroaniline
CID 107334602
2-fluoro-4-[(3-fluoro-5-nitroanilino)methyl]phenol
CID 107686116
N-[[4-(difluoromethyl)phenyl]methyl]-3-fluoro-5-nitroaniline
CID 107334451
3-fluoro-N-[(4-methylsulfanylphenyl)methyl]-5-nitroaniline
CID 107334423
3-fluoro-5-nitro-N-[(5-nitrothiophen-3-yl)methyl]aniline
CID 107334747
4-chloro-2-[(3-fluoro-5-nitroanilino)methyl]phenol
CID 107334614
3,5-dichloro-N-[(4-nitrophenyl)methyl]aniline
CID 29271564
3-fluoro-N-[[4-(methoxymethyl)phenyl]methyl]-5-nitroaniline
CID 107334714

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dichlorophenyl)methyl]-3-fluoro-5-nitroaniline?
The IUPAC name of N-[(3,5-dichlorophenyl)methyl]-3-fluoro-5-nitroaniline (CID 107334707) is N-[(3,5-dichlorophenyl)methyl]-3-fluoro-5-nitroaniline.
What is the SMILES notation for N-[(3,5-dichlorophenyl)methyl]-3-fluoro-5-nitroaniline?
The canonical SMILES for N-[(3,5-dichlorophenyl)methyl]-3-fluoro-5-nitroaniline is O=[N+]([O-])c1cc(F)cc(NCc2cc(Cl)cc(Cl)c2)c1.
What is the InChIKey of N-[(3,5-dichlorophenyl)methyl]-3-fluoro-5-nitroaniline?
The InChIKey is SLROWTDEYGAQHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2FN2O2/c14-9-1-8(2-10(15)3-9)7-17-12-4-11(16)5-13(6-12)18(19)20/h1-6,17H,7H2.
What are the key properties of N-[(3,5-dichlorophenyl)methyl]-3-fluoro-5-nitroaniline?
N-[(3,5-dichlorophenyl)methyl]-3-fluoro-5-nitroaniline has a molecular weight of 315.13 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dichlorophenyl)methyl]-3-fluoro-5-nitroaniline is sourced from PubChem (CID 107334707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).