3-bromo-2-fluoro-N-[(4-methoxyphenyl)methyl]-6-nitroaniline

C14H12BrFN2O3 — CID 169110480

IUPAC3-bromo-2-fluoro-N-[(4-methoxyphenyl)methyl]-6-nitroaniline
SMILESCOc1ccc(CNc2c([N+](=O)[O-])ccc(Br)c2F)cc1
InChIInChI=1S/C14H12BrFN2O3/c1-21-10-4-2-9(3-5-10)8-17-14-12(18(19)20)7-6-11(15)13(14)16/h2-7,17H,8H2,1H3
InChIKeyZMQYNNGXSVXOQA-UHFFFAOYSA-N
MW355.16 g/mol
LogP4.12
Rot. Bonds5

About 3-bromo-2-fluoro-N-[(4-methoxyphenyl)methyl]-6-nitroaniline

3-bromo-2-fluoro-N-[(4-methoxyphenyl)methyl]-6-nitroaniline (PubChem CID 169110480) has the molecular formula C14H12BrFN2O3 and a molecular weight of 355.16 g/mol. Its IUPAC name is 3-bromo-2-fluoro-N-[(4-methoxyphenyl)methyl]-6-nitroaniline.

Molecular Properties

Compound Name3-bromo-2-fluoro-N-[(4-methoxyphenyl)methyl]-6-nitroaniline
PubChem CID169110480
Molecular FormulaC14H12BrFN2O3
Molecular Weight355.16 g/mol
Exact Mass354.00
IUPAC Name3-bromo-2-fluoro-N-[(4-methoxyphenyl)methyl]-6-nitroaniline
SMILESCOc1ccc(CNc2c([N+](=O)[O-])ccc(Br)c2F)cc1
InChIInChI=1S/C14H12BrFN2O3/c1-21-10-4-2-9(3-5-10)8-17-14-12(18(19)20)7-6-11(15)13(14)16/h2-7,17H,8H2,1H3
InChIKeyZMQYNNGXSVXOQA-UHFFFAOYSA-N
XLogP4.12
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.16
LogP ≤ 54.12
H-Bond Donors ≤ 51
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

N-[(4-bromo-3-nitrophenyl)methyl]-1-(4-methoxyphenyl)methanamine
CID 43222843
N-[(4-methoxyphenyl)methyl]-6-methyl-5-nitropyridin-2-amine
CID 80718457
3-bromo-2-fluoro-1-[(4-methoxyphenyl)methoxy]-4-nitrobenzene
CID 166491033
N-[(5-fluoro-2-nitrophenyl)methyl]-1-(4-methoxyphenyl)methanamine
CID 43443534
N-[(2-fluoro-3-nitrophenyl)methyl]-1-(4-methoxyphenyl)methanamine
CID 107348841
3-[(4-methoxyphenyl)methylamino]-4-nitrobenzonitrile
CID 104713419
3-methoxy-N-[(4-methoxyphenyl)methyl]-5-nitroaniline
CID 80530893
4-[(2,3-difluoro-6-nitroanilino)methyl]benzonitrile
CID 62531435
N-[(4-methoxyphenyl)methyl]-6-nitrothieno[3,2-b]pyridin-7-amine
CID 138112469
N-[(3-fluoro-5-nitrophenyl)methyl]-1-(4-methoxyphenyl)methanamine
CID 115980254
2-bromo-5-fluoro-N-[(3-methoxy-5-nitrophenyl)methyl]aniline
CID 107635886
N-[(4-bromo-2-nitrophenyl)methyl]-1-(4-methoxyphenyl)methanamine
CID 114380972

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-fluoro-N-[(4-methoxyphenyl)methyl]-6-nitroaniline?
The IUPAC name of 3-bromo-2-fluoro-N-[(4-methoxyphenyl)methyl]-6-nitroaniline (CID 169110480) is 3-bromo-2-fluoro-N-[(4-methoxyphenyl)methyl]-6-nitroaniline.
What is the SMILES notation for 3-bromo-2-fluoro-N-[(4-methoxyphenyl)methyl]-6-nitroaniline?
The canonical SMILES for 3-bromo-2-fluoro-N-[(4-methoxyphenyl)methyl]-6-nitroaniline is COc1ccc(CNc2c([N+](=O)[O-])ccc(Br)c2F)cc1.
What is the InChIKey of 3-bromo-2-fluoro-N-[(4-methoxyphenyl)methyl]-6-nitroaniline?
The InChIKey is ZMQYNNGXSVXOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFN2O3/c1-21-10-4-2-9(3-5-10)8-17-14-12(18(19)20)7-6-11(15)13(14)16/h2-7,17H,8H2,1H3.
What are the key properties of 3-bromo-2-fluoro-N-[(4-methoxyphenyl)methyl]-6-nitroaniline?
3-bromo-2-fluoro-N-[(4-methoxyphenyl)methyl]-6-nitroaniline has a molecular weight of 355.16 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-fluoro-N-[(4-methoxyphenyl)methyl]-6-nitroaniline is sourced from PubChem (CID 169110480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).