N-[(4-chloro-2-fluorophenyl)methyl]-2-fluoro-4-nitroaniline

C13H9ClF2N2O2 — CID 114842224

IUPACN-[(4-chloro-2-fluorophenyl)methyl]-2-fluoro-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NCc2ccc(Cl)cc2F)c(F)c1
InChIInChI=1S/C13H9ClF2N2O2/c14-9-2-1-8(11(15)5-9)7-17-13-4-3-10(18(19)20)6-12(13)16/h1-6,17H,7H2
InChIKeyCBUWAJPGRDZDDW-UHFFFAOYSA-N
MW298.68 g/mol
LogP4.14
Rot. Bonds4

About N-[(4-chloro-2-fluorophenyl)methyl]-2-fluoro-4-nitroaniline

N-[(4-chloro-2-fluorophenyl)methyl]-2-fluoro-4-nitroaniline (PubChem CID 114842224) has the molecular formula C13H9ClF2N2O2 and a molecular weight of 298.68 g/mol. Its IUPAC name is N-[(4-chloro-2-fluorophenyl)methyl]-2-fluoro-4-nitroaniline.

Molecular Properties

Compound NameN-[(4-chloro-2-fluorophenyl)methyl]-2-fluoro-4-nitroaniline
PubChem CID114842224
Molecular FormulaC13H9ClF2N2O2
Molecular Weight298.68 g/mol
Exact Mass298.03
IUPAC NameN-[(4-chloro-2-fluorophenyl)methyl]-2-fluoro-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NCc2ccc(Cl)cc2F)c(F)c1
InChIInChI=1S/C13H9ClF2N2O2/c14-9-2-1-8(11(15)5-9)7-17-13-4-3-10(18(19)20)6-12(13)16/h1-6,17H,7H2
InChIKeyCBUWAJPGRDZDDW-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-[(2,6-dichlorophenyl)methyl]-2-fluoro-4-nitroaniline
CID 63454707
5-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-2-nitroaniline
CID 114841688
N-[(2,4-dimethylphenyl)methyl]-2-fluoro-4-nitroaniline
CID 47282781
2-bromo-N-[(2,4-dichlorophenyl)methyl]-4-nitroaniline
CID 43742260
4-bromo-N-[(4-chloro-2-fluorophenyl)methyl]-2-fluoroaniline
CID 114841331
4-[(2-fluoro-5-nitroanilino)methyl]benzene-1,3-diol
CID 43719100
4-bromo-2-[(2-fluoro-4-nitroanilino)methyl]phenol
CID 107737861
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-fluoro-4-nitroaniline
CID 168584054
2-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-4-nitroaniline
CID 43686219
5-chloro-2-fluoro-N-[(2-methoxy-5-nitrophenyl)methyl]aniline
CID 43385720
4-bromo-N-[(2-bromo-4-nitrophenyl)methyl]-2,5-difluoroaniline
CID 107611194
N-(1,3-benzodioxol-4-ylmethyl)-2-fluoro-4-nitroaniline
CID 61211536

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2-fluorophenyl)methyl]-2-fluoro-4-nitroaniline?
The IUPAC name of N-[(4-chloro-2-fluorophenyl)methyl]-2-fluoro-4-nitroaniline (CID 114842224) is N-[(4-chloro-2-fluorophenyl)methyl]-2-fluoro-4-nitroaniline.
What is the SMILES notation for N-[(4-chloro-2-fluorophenyl)methyl]-2-fluoro-4-nitroaniline?
The canonical SMILES for N-[(4-chloro-2-fluorophenyl)methyl]-2-fluoro-4-nitroaniline is O=[N+]([O-])c1ccc(NCc2ccc(Cl)cc2F)c(F)c1.
What is the InChIKey of N-[(4-chloro-2-fluorophenyl)methyl]-2-fluoro-4-nitroaniline?
The InChIKey is CBUWAJPGRDZDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF2N2O2/c14-9-2-1-8(11(15)5-9)7-17-13-4-3-10(18(19)20)6-12(13)16/h1-6,17H,7H2.
What are the key properties of N-[(4-chloro-2-fluorophenyl)methyl]-2-fluoro-4-nitroaniline?
N-[(4-chloro-2-fluorophenyl)methyl]-2-fluoro-4-nitroaniline 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-2-fluorophenyl)methyl]-2-fluoro-4-nitroaniline is sourced from PubChem (CID 114842224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).