N-[[4-(aminomethyl)phenyl]methyl]-5-bromo-4-fluoro-2-nitroaniline

C14H13BrFN3O2 — CID 116739576

IUPACN-[[4-(aminomethyl)phenyl]methyl]-5-bromo-4-fluoro-2-nitroaniline
SMILESNCc1ccc(CNc2cc(Br)c(F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H13BrFN3O2/c15-11-5-13(14(19(20)21)6-12(11)16)18-8-10-3-1-9(7-17)2-4-10/h1-6,18H,7-8,17H2
InChIKeyRCPRAVMSPSTDAK-UHFFFAOYSA-N
MW354.18 g/mol
LogP3.57
Rot. Bonds5

About N-[[4-(aminomethyl)phenyl]methyl]-5-bromo-4-fluoro-2-nitroaniline

N-[[4-(aminomethyl)phenyl]methyl]-5-bromo-4-fluoro-2-nitroaniline (PubChem CID 116739576) has the molecular formula C14H13BrFN3O2 and a molecular weight of 354.18 g/mol. Its IUPAC name is N-[[4-(aminomethyl)phenyl]methyl]-5-bromo-4-fluoro-2-nitroaniline.

Molecular Properties

Compound NameN-[[4-(aminomethyl)phenyl]methyl]-5-bromo-4-fluoro-2-nitroaniline
PubChem CID116739576
Molecular FormulaC14H13BrFN3O2
Molecular Weight354.18 g/mol
Exact Mass353.02
IUPAC NameN-[[4-(aminomethyl)phenyl]methyl]-5-bromo-4-fluoro-2-nitroaniline
SMILESNCc1ccc(CNc2cc(Br)c(F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H13BrFN3O2/c15-11-5-13(14(19(20)21)6-12(11)16)18-8-10-3-1-9(7-17)2-4-10/h1-6,18H,7-8,17H2
InChIKeyRCPRAVMSPSTDAK-UHFFFAOYSA-N
XLogP3.57
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.18
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

5-bromo-4-fluoro-N-[(4-fluorophenyl)methyl]-2-nitroaniline
CID 116736904
5-[(5-bromo-4-fluoro-2-nitroanilino)methyl]furan-2-carboxylic acid
CID 116736666
5-bromo-4-fluoro-N-[(3-fluoro-4-nitrophenyl)methyl]-2-methylaniline
CID 107591900
4-(aminomethyl)-N-benzyl-2-nitroaniline
CID 96664923
N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-2-nitroaniline
CID 43686072
5-bromo-4-fluoro-2-nitro-N-(2,2,2-trifluoroethyl)aniline
CID 116736900
5-bromo-4-fluoro-2-nitro-N-(4,4,4-trifluorobutyl)aniline
CID 116737267
N-[[4-(aminomethyl)phenyl]methyl]-2-nitroaniline
CID 81091139
5-bromo-4-fluoro-2-nitro-N-prop-2-enylaniline
CID 116737100
N-[[4-(2-aminoethyl)phenyl]methyl]-4-methyl-2-nitroaniline
CID 62502846
4-bromo-N-[(2-bromophenyl)methyl]-5-fluoro-2-nitroaniline
CID 66111644
N-[(4-chlorophenyl)methyl]-4-fluoro-2-nitroaniline
CID 14952976

Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-5-bromo-4-fluoro-2-nitroaniline?
The IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-5-bromo-4-fluoro-2-nitroaniline (CID 116739576) is N-[[4-(aminomethyl)phenyl]methyl]-5-bromo-4-fluoro-2-nitroaniline.
What is the SMILES notation for N-[[4-(aminomethyl)phenyl]methyl]-5-bromo-4-fluoro-2-nitroaniline?
The canonical SMILES for N-[[4-(aminomethyl)phenyl]methyl]-5-bromo-4-fluoro-2-nitroaniline is NCc1ccc(CNc2cc(Br)c(F)cc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[[4-(aminomethyl)phenyl]methyl]-5-bromo-4-fluoro-2-nitroaniline?
The InChIKey is RCPRAVMSPSTDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFN3O2/c15-11-5-13(14(19(20)21)6-12(11)16)18-8-10-3-1-9(7-17)2-4-10/h1-6,18H,7-8,17H2.
What are the key properties of N-[[4-(aminomethyl)phenyl]methyl]-5-bromo-4-fluoro-2-nitroaniline?
N-[[4-(aminomethyl)phenyl]methyl]-5-bromo-4-fluoro-2-nitroaniline has a molecular weight of 354.18 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(aminomethyl)phenyl]methyl]-5-bromo-4-fluoro-2-nitroaniline is sourced from PubChem (CID 116739576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).