N-[(4-chlorophenyl)methyl]-4-fluoro-3-nitroaniline

C13H10ClFN2O2 — CID 43232414

IUPACN-[(4-chlorophenyl)methyl]-4-fluoro-3-nitroaniline
SMILESO=[N+]([O-])c1cc(NCc2ccc(Cl)cc2)ccc1F
InChIInChI=1S/C13H10ClFN2O2/c14-10-3-1-9(2-4-10)8-16-11-5-6-12(15)13(7-11)17(18)19/h1-7,16H,8H2
InChIKeyUDUDKTMXHMCFKP-UHFFFAOYSA-N
MW280.69 g/mol
LogP4.00
Rot. Bonds4

About N-[(4-chlorophenyl)methyl]-4-fluoro-3-nitroaniline

N-[(4-chlorophenyl)methyl]-4-fluoro-3-nitroaniline (PubChem CID 43232414) has the molecular formula C13H10ClFN2O2 and a molecular weight of 280.69 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-4-fluoro-3-nitroaniline.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-4-fluoro-3-nitroaniline
PubChem CID43232414
Molecular FormulaC13H10ClFN2O2
Molecular Weight280.69 g/mol
Exact Mass280.04
IUPAC NameN-[(4-chlorophenyl)methyl]-4-fluoro-3-nitroaniline
SMILESO=[N+]([O-])c1cc(NCc2ccc(Cl)cc2)ccc1F
InChIInChI=1S/C13H10ClFN2O2/c14-10-3-1-9(2-4-10)8-16-11-5-6-12(15)13(7-11)17(18)19/h1-7,16H,8H2
InChIKeyUDUDKTMXHMCFKP-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

4-bromo-N-[(4-chlorophenyl)methyl]-3-nitroaniline
CID 79767302
2,6-difluoro-4-[(4-fluoro-3-nitroanilino)methyl]phenol
CID 79882745
4-[(4-chlorophenyl)methoxy]-N-[(4-chlorophenyl)methyl]-3-nitroaniline
CID 134090018
4-fluoro-N-(furan-3-ylmethyl)-3-nitroaniline
CID 55163988
4-fluoro-3-nitro-N-(1H-pyrrol-3-ylmethyl)aniline
CID 66408947
4-fluoro-3-nitro-N-[(2,3,6-trichlorophenyl)methyl]aniline
CID 43785712
N-[(4-chloro-3-nitrophenyl)methyl]-3,4-difluoroaniline
CID 81301254
4-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-3-nitroaniline
CID 62121278
N-[(3,4-difluorophenyl)methyl]-4-methyl-3-nitroaniline
CID 43425317
N-[(1-ethylpyrrol-3-yl)methyl]-4-fluoro-3-nitroaniline
CID 66414155
N-[(4-chlorophenyl)methyl]-4-fluoro-2-nitroaniline
CID 14952976
N-[(2,4-difluorophenyl)methyl]-4-fluoro-3-nitroaniline
CID 43719245

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-4-fluoro-3-nitroaniline?
The IUPAC name of N-[(4-chlorophenyl)methyl]-4-fluoro-3-nitroaniline (CID 43232414) is N-[(4-chlorophenyl)methyl]-4-fluoro-3-nitroaniline.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-4-fluoro-3-nitroaniline?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-4-fluoro-3-nitroaniline is O=[N+]([O-])c1cc(NCc2ccc(Cl)cc2)ccc1F.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-4-fluoro-3-nitroaniline?
The InChIKey is UDUDKTMXHMCFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFN2O2/c14-10-3-1-9(2-4-10)8-16-11-5-6-12(15)13(7-11)17(18)19/h1-7,16H,8H2.
What are the key properties of N-[(4-chlorophenyl)methyl]-4-fluoro-3-nitroaniline?
N-[(4-chlorophenyl)methyl]-4-fluoro-3-nitroaniline 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 N-[(4-chlorophenyl)methyl]-4-fluoro-3-nitroaniline is sourced from PubChem (CID 43232414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).