N-[(4-chloro-3-nitrophenyl)methyl]-3,4-difluoroaniline

C13H9ClF2N2O2 — CID 81301254

IUPACN-[(4-chloro-3-nitrophenyl)methyl]-3,4-difluoroaniline
SMILESO=[N+]([O-])c1cc(CNc2ccc(F)c(F)c2)ccc1Cl
InChIInChI=1S/C13H9ClF2N2O2/c14-10-3-1-8(5-13(10)18(19)20)7-17-9-2-4-11(15)12(16)6-9/h1-6,17H,7H2
InChIKeyVGSAMYKAOOYOLU-UHFFFAOYSA-N
MW298.68 g/mol
LogP4.14
Rot. Bonds4

About N-[(4-chloro-3-nitrophenyl)methyl]-3,4-difluoroaniline

N-[(4-chloro-3-nitrophenyl)methyl]-3,4-difluoroaniline (PubChem CID 81301254) has the molecular formula C13H9ClF2N2O2 and a molecular weight of 298.68 g/mol. Its IUPAC name is N-[(4-chloro-3-nitrophenyl)methyl]-3,4-difluoroaniline.

Molecular Properties

Compound NameN-[(4-chloro-3-nitrophenyl)methyl]-3,4-difluoroaniline
PubChem CID81301254
Molecular FormulaC13H9ClF2N2O2
Molecular Weight298.68 g/mol
Exact Mass298.03
IUPAC NameN-[(4-chloro-3-nitrophenyl)methyl]-3,4-difluoroaniline
SMILESO=[N+]([O-])c1cc(CNc2ccc(F)c(F)c2)ccc1Cl
InChIInChI=1S/C13H9ClF2N2O2/c14-10-3-1-8(5-13(10)18(19)20)7-17-9-2-4-11(15)12(16)6-9/h1-6,17H,7H2
InChIKeyVGSAMYKAOOYOLU-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

4-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-3-nitroaniline
CID 62121278
4-chloro-N-[(3,4-dichlorophenyl)methyl]-3-nitroaniline
CID 22217217
5-chloro-N-[(4-chloro-3-nitrophenyl)methyl]-2-fluoroaniline
CID 115558116
N-[(4-chloro-3-nitrophenyl)methyl]-4-ethylaniline
CID 115281337
N-[(4-chlorophenyl)methyl]-4-fluoro-3-nitroaniline
CID 43232414
4-chloro-N-[(3,4-difluorophenyl)methyl]-3-fluoroaniline
CID 43721394
N-[(3,4-difluorophenyl)methyl]-4-methyl-3-nitroaniline
CID 43425317
3-bromo-N-[(3,4-difluorophenyl)methyl]-4-nitroaniline
CID 82861601
1-N-[(3,4-difluorophenyl)methyl]-4-nitrobenzene-1,3-diamine
CID 106749175
N-[(4-chloro-3-nitrophenyl)methyl]-2,3-dihydro-1H-inden-5-amine
CID 115281341
N-[(4-chloro-3-nitrophenyl)methyl]-4-methoxyaniline
CID 71710682
N-[(4-chloro-3-fluorophenyl)methyl]-4-ethyl-3-nitroaniline
CID 63445324

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-nitrophenyl)methyl]-3,4-difluoroaniline?
The IUPAC name of N-[(4-chloro-3-nitrophenyl)methyl]-3,4-difluoroaniline (CID 81301254) is N-[(4-chloro-3-nitrophenyl)methyl]-3,4-difluoroaniline.
What is the SMILES notation for N-[(4-chloro-3-nitrophenyl)methyl]-3,4-difluoroaniline?
The canonical SMILES for N-[(4-chloro-3-nitrophenyl)methyl]-3,4-difluoroaniline is O=[N+]([O-])c1cc(CNc2ccc(F)c(F)c2)ccc1Cl.
What is the InChIKey of N-[(4-chloro-3-nitrophenyl)methyl]-3,4-difluoroaniline?
The InChIKey is VGSAMYKAOOYOLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF2N2O2/c14-10-3-1-8(5-13(10)18(19)20)7-17-9-2-4-11(15)12(16)6-9/h1-6,17H,7H2.
What are the key properties of N-[(4-chloro-3-nitrophenyl)methyl]-3,4-difluoroaniline?
N-[(4-chloro-3-nitrophenyl)methyl]-3,4-difluoroaniline 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 N-[(4-chloro-3-nitrophenyl)methyl]-3,4-difluoroaniline is sourced from PubChem (CID 81301254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).