3-bromo-5-fluoro-2-[(4-methylphenyl)methyliminomethyl]-6-nitroaniline

C15H13BrFN3O2 — CID 171564943

IUPAC3-bromo-5-fluoro-2-[(4-methylphenyl)methyliminomethyl]-6-nitroaniline
SMILESCc1ccc(C/N=C/c2c(Br)cc(F)c([N+](=O)[O-])c2N)cc1
InChIInChI=1S/C15H13BrFN3O2/c1-9-2-4-10(5-3-9)7-19-8-11-12(16)6-13(17)15(14(11)18)20(21)22/h2-6,8H,7,18H2,1H3/b19-8+
InChIKeyFNNRNXMKAQVAKM-UFWORHAWSA-N
MW366.19 g/mol
LogP4.01
Rot. Bonds4

About 3-bromo-5-fluoro-2-[(4-methylphenyl)methyliminomethyl]-6-nitroaniline

3-bromo-5-fluoro-2-[(4-methylphenyl)methyliminomethyl]-6-nitroaniline (PubChem CID 171564943) has the molecular formula C15H13BrFN3O2 and a molecular weight of 366.19 g/mol. Its IUPAC name is 3-bromo-5-fluoro-2-[(4-methylphenyl)methyliminomethyl]-6-nitroaniline.

Molecular Properties

Compound Name3-bromo-5-fluoro-2-[(4-methylphenyl)methyliminomethyl]-6-nitroaniline
PubChem CID171564943
Molecular FormulaC15H13BrFN3O2
Molecular Weight366.19 g/mol
Exact Mass365.02
IUPAC Name3-bromo-5-fluoro-2-[(4-methylphenyl)methyliminomethyl]-6-nitroaniline
SMILESCc1ccc(C/N=C/c2c(Br)cc(F)c([N+](=O)[O-])c2N)cc1
InChIInChI=1S/C15H13BrFN3O2/c1-9-2-4-10(5-3-9)7-19-8-11-12(16)6-13(17)15(14(11)18)20(21)22/h2-6,8H,7,18H2,1H3/b19-8+
InChIKeyFNNRNXMKAQVAKM-UFWORHAWSA-N
XLogP4.01
TPSA81.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.19
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-bromo-5-fluoro-2-methanimidoyl-6-nitroaniline
CID 171564931
3-bromo-2,5-difluoro-6-nitroaniline
CID 142620682
4-bromo-6-fluoro-3-methyl-2-nitroaniline
CID 130562796
2-amino-6-bromo-4-fluoro-3-nitrophenol
CID 90409818
1-bromo-5-fluoro-4-iodo-2-methyl-3-nitrobenzene
CID 87222672
3-fluoro-N-methyl-N-[(4-methylphenyl)methyl]-2-nitroaniline
CID 61395066
(2-fluoro-4-methyl-6-nitrophenyl)methylidenehydrazine
CID 168531109
3-bromo-5-fluoro-2-nitro-6-(trifluoromethyl)aniline
CID 118338194
(2-chloro-5-methylphenyl)-(2,6-dibromo-4-fluoro-3-nitrophenyl)methanone
CID 170750903
2-[(3,5-difluoro-2-nitrophenyl)methylideneamino]-1-hydroxyguanidine;4-methylbenzenesulfonic acid
CID 158542928
2-fluoro-1-N-[(4-methylphenyl)methyl]-4-nitrobenzene-1,3-diamine
CID 134489854
3-bromo-6-methyl-2-nitroaniline
CID 84726344

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-fluoro-2-[(4-methylphenyl)methyliminomethyl]-6-nitroaniline?
The IUPAC name of 3-bromo-5-fluoro-2-[(4-methylphenyl)methyliminomethyl]-6-nitroaniline (CID 171564943) is 3-bromo-5-fluoro-2-[(4-methylphenyl)methyliminomethyl]-6-nitroaniline.
What is the SMILES notation for 3-bromo-5-fluoro-2-[(4-methylphenyl)methyliminomethyl]-6-nitroaniline?
The canonical SMILES for 3-bromo-5-fluoro-2-[(4-methylphenyl)methyliminomethyl]-6-nitroaniline is Cc1ccc(C/N=C/c2c(Br)cc(F)c([N+](=O)[O-])c2N)cc1.
What is the InChIKey of 3-bromo-5-fluoro-2-[(4-methylphenyl)methyliminomethyl]-6-nitroaniline?
The InChIKey is FNNRNXMKAQVAKM-UFWORHAWSA-N. The full InChI is InChI=1S/C15H13BrFN3O2/c1-9-2-4-10(5-3-9)7-19-8-11-12(16)6-13(17)15(14(11)18)20(21)22/h2-6,8H,7,18H2,1H3/b19-8+.
What are the key properties of 3-bromo-5-fluoro-2-[(4-methylphenyl)methyliminomethyl]-6-nitroaniline?
3-bromo-5-fluoro-2-[(4-methylphenyl)methyliminomethyl]-6-nitroaniline has a molecular weight of 366.19 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-fluoro-2-[(4-methylphenyl)methyliminomethyl]-6-nitroaniline is sourced from PubChem (CID 171564943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).