N-[(3-bromophenyl)methyl]-3-fluoro-2-nitroaniline

C13H10BrFN2O2 — CID 61401714

IUPACN-[(3-bromophenyl)methyl]-3-fluoro-2-nitroaniline
SMILESO=[N+]([O-])c1c(F)cccc1NCc1cccc(Br)c1
InChIInChI=1S/C13H10BrFN2O2/c14-10-4-1-3-9(7-10)8-16-12-6-2-5-11(15)13(12)17(18)19/h1-7,16H,8H2
InChIKeyZYZUPAKOLUEBTR-UHFFFAOYSA-N
MW325.14 g/mol
LogP4.11
Rot. Bonds4

About N-[(3-bromophenyl)methyl]-3-fluoro-2-nitroaniline

N-[(3-bromophenyl)methyl]-3-fluoro-2-nitroaniline (PubChem CID 61401714) has the molecular formula C13H10BrFN2O2 and a molecular weight of 325.14 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-3-fluoro-2-nitroaniline.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-3-fluoro-2-nitroaniline
PubChem CID61401714
Molecular FormulaC13H10BrFN2O2
Molecular Weight325.14 g/mol
Exact Mass323.99
IUPAC NameN-[(3-bromophenyl)methyl]-3-fluoro-2-nitroaniline
SMILESO=[N+]([O-])c1c(F)cccc1NCc1cccc(Br)c1
InChIInChI=1S/C13H10BrFN2O2/c14-10-4-1-3-9(7-10)8-16-12-6-2-5-11(15)13(12)17(18)19/h1-7,16H,8H2
InChIKeyZYZUPAKOLUEBTR-UHFFFAOYSA-N
XLogP4.11
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.14
LogP ≤ 54.11
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-[(3-bromophenyl)methyl]-5-fluoro-2-nitroaniline
CID 58707323
4-bromo-2-fluoro-N-[(3-nitrophenyl)methyl]aniline
CID 28574693
N-[(3-bromophenyl)methyl]-2,3-difluoro-6-nitroaniline
CID 62534010
N-[(4-bromo-3-nitrophenyl)methyl]-2-fluoroaniline
CID 43763322
N-[(3-bromo-5-nitrophenyl)methyl]-2-fluoroaniline
CID 103350497
3-fluoro-2-nitro-N-[(3,4,5-trimethoxyphenyl)methyl]aniline
CID 60579307
4-bromo-N-[(3-fluorophenyl)methyl]-2-nitroaniline
CID 24902961
N-[(4-ethylsulfonylphenyl)methyl]-3-fluoro-2-nitroaniline
CID 122135328
N-[(3,4-difluorophenyl)methyl]-3-methyl-2-nitroaniline
CID 102605108
1-[(3-bromophenyl)methoxy]-3-fluoro-2-nitrobenzene
CID 82824297
4-bromo-N-[(3-bromophenyl)methyl]-3-nitropyridin-2-amine
CID 24903288
N-[(3-bromophenyl)methyl]-3-nitropyridin-4-amine
CID 61401634

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-3-fluoro-2-nitroaniline?
The IUPAC name of N-[(3-bromophenyl)methyl]-3-fluoro-2-nitroaniline (CID 61401714) is N-[(3-bromophenyl)methyl]-3-fluoro-2-nitroaniline.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-3-fluoro-2-nitroaniline?
The canonical SMILES for N-[(3-bromophenyl)methyl]-3-fluoro-2-nitroaniline is O=[N+]([O-])c1c(F)cccc1NCc1cccc(Br)c1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-3-fluoro-2-nitroaniline?
The InChIKey is ZYZUPAKOLUEBTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrFN2O2/c14-10-4-1-3-9(7-10)8-16-12-6-2-5-11(15)13(12)17(18)19/h1-7,16H,8H2.
What are the key properties of N-[(3-bromophenyl)methyl]-3-fluoro-2-nitroaniline?
N-[(3-bromophenyl)methyl]-3-fluoro-2-nitroaniline has a molecular weight of 325.14 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-3-fluoro-2-nitroaniline is sourced from PubChem (CID 61401714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).