4-bromo-5-fluoro-2-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,2-diamine

C11H12BrFN4 — CID 116735599

IUPAC4-bromo-5-fluoro-2-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,2-diamine
SMILESCn1cc(CNc2cc(Br)c(F)cc2N)cn1
InChIInChI=1S/C11H12BrFN4/c1-17-6-7(5-16-17)4-15-11-2-8(12)9(13)3-10(11)14/h2-3,5-6,15H,4,14H2,1H3
InChIKeyOEFRTVBQJZSNDH-UHFFFAOYSA-N
MW299.15 g/mol
LogP2.52
Rot. Bonds3

About 4-bromo-5-fluoro-2-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,2-diamine

4-bromo-5-fluoro-2-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,2-diamine (PubChem CID 116735599) has the molecular formula C11H12BrFN4 and a molecular weight of 299.15 g/mol. Its IUPAC name is 4-bromo-5-fluoro-2-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-5-fluoro-2-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,2-diamine
PubChem CID116735599
Molecular FormulaC11H12BrFN4
Molecular Weight299.15 g/mol
Exact Mass298.02
IUPAC Name4-bromo-5-fluoro-2-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,2-diamine
SMILESCn1cc(CNc2cc(Br)c(F)cc2N)cn1
InChIInChI=1S/C11H12BrFN4/c1-17-6-7(5-16-17)4-15-11-2-8(12)9(13)3-10(11)14/h2-3,5-6,15H,4,14H2,1H3
InChIKeyOEFRTVBQJZSNDH-UHFFFAOYSA-N
XLogP2.52
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.15
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-5-methyl-1-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,2-diamine
CID 103590050
4-amino-3-[(1-methylpyrazol-4-yl)methylamino]benzonitrile
CID 113444132
4-N-[(1-methylpyrazol-4-yl)methyl]pyridine-3,4-diamine
CID 61350597
4-bromo-5-fluoro-1-N-[(6-methyl-3-pyridinyl)methyl]benzene-1,2-diamine
CID 66110547
2-chloro-5-methyl-4-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,4-diamine
CID 113334227
4-bromo-5-fluoro-2-N-(1,3-thiazol-5-ylmethyl)benzene-1,2-diamine
CID 116736330
2-methyl-1-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,4-diamine
CID 61350782
2-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-5-(trifluoromethyl)aniline
CID 63036476
6-amino-5-[(1-methylpyrazol-4-yl)methylamino]-3H-1,3-benzoxazol-2-one
CID 115425272
2,6-dibromo-4-chloro-N-[(1-methylpyrazol-4-yl)methyl]aniline
CID 114208957
5-bromo-4-fluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]-2-nitroaniline
CID 116737254
4-(difluoromethoxy)-5-fluoro-2-N-[2-(1-methylpyrazol-4-yl)ethyl]benzene-1,2-diamine
CID 80684851

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-fluoro-2-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,2-diamine?
The IUPAC name of 4-bromo-5-fluoro-2-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,2-diamine (CID 116735599) is 4-bromo-5-fluoro-2-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-5-fluoro-2-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,2-diamine?
The canonical SMILES for 4-bromo-5-fluoro-2-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,2-diamine is Cn1cc(CNc2cc(Br)c(F)cc2N)cn1.
What is the InChIKey of 4-bromo-5-fluoro-2-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,2-diamine?
The InChIKey is OEFRTVBQJZSNDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFN4/c1-17-6-7(5-16-17)4-15-11-2-8(12)9(13)3-10(11)14/h2-3,5-6,15H,4,14H2,1H3.
What are the key properties of 4-bromo-5-fluoro-2-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,2-diamine?
4-bromo-5-fluoro-2-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,2-diamine has a molecular weight of 299.15 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-fluoro-2-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,2-diamine is sourced from PubChem (CID 116735599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).