(4-bromo-3-chloro-2-fluorophenyl)-(1-methylpyrazol-3-yl)methanamine

C11H10BrClFN3 — CID 106762598

IUPAC(4-bromo-3-chloro-2-fluorophenyl)-(1-methylpyrazol-3-yl)methanamine
SMILESCn1ccc(C(N)c2ccc(Br)c(Cl)c2F)n1
InChIInChI=1S/C11H10BrClFN3/c1-17-5-4-8(16-17)11(15)6-2-3-7(12)9(13)10(6)14/h2-5,11H,15H2,1H3
InChIKeyPDNLINMVAXWHEP-UHFFFAOYSA-N
MW318.58 g/mol
LogP3.02
Rot. Bonds2

About (4-bromo-3-chloro-2-fluorophenyl)-(1-methylpyrazol-3-yl)methanamine

(4-bromo-3-chloro-2-fluorophenyl)-(1-methylpyrazol-3-yl)methanamine (PubChem CID 106762598) has the molecular formula C11H10BrClFN3 and a molecular weight of 318.58 g/mol. Its IUPAC name is (4-bromo-3-chloro-2-fluorophenyl)-(1-methylpyrazol-3-yl)methanamine.

Molecular Properties

Compound Name(4-bromo-3-chloro-2-fluorophenyl)-(1-methylpyrazol-3-yl)methanamine
PubChem CID106762598
Molecular FormulaC11H10BrClFN3
Molecular Weight318.58 g/mol
Exact Mass316.97
IUPAC Name(4-bromo-3-chloro-2-fluorophenyl)-(1-methylpyrazol-3-yl)methanamine
SMILESCn1ccc(C(N)c2ccc(Br)c(Cl)c2F)n1
InChIInChI=1S/C11H10BrClFN3/c1-17-5-4-8(16-17)11(15)6-2-3-7(12)9(13)10(6)14/h2-5,11H,15H2,1H3
InChIKeyPDNLINMVAXWHEP-UHFFFAOYSA-N
XLogP3.02
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.58
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(3-bromo-2-chlorophenyl)-(1-methylpyrazol-3-yl)methanamine
CID 103135482
(2-bromo-4-chlorophenyl)-(1-methylpyrazol-3-yl)methanamine
CID 107995871
(2-bromo-5-methylphenyl)-(1-methylpyrazol-3-yl)methanamine
CID 103135283
(4-bromo-3-chloro-2-fluorophenyl)-(2-fluoro-3-methylphenyl)methanamine
CID 106764463
(3-bromo-4-fluorophenyl)-(1-methylpyrazol-3-yl)methanamine
CID 103131308
(4-bromo-3-chloro-2-fluorophenyl)-quinoxalin-2-ylmethanamine
CID 107357509
(3,5-dibromophenyl)-(1-methylpyrazol-3-yl)methanamine
CID 107977932
(4-bromo-3-chloro-2-fluorophenyl)-(2,5-dichlorothiophen-3-yl)methanamine
CID 114022238
(4-bromo-3-chloro-2-fluorophenyl)-(3-bromo-5-fluorophenyl)methanamine
CID 106762682
(4-bromo-3-chloro-2-fluorophenyl)-(4-ethylsulfanylphenyl)methanamine
CID 106848615
(4-bromo-3-chloro-2-fluorophenyl)-(1-methylpyrazol-3-yl)methanone
CID 106761788
(4-bromo-3-chloro-2-fluorophenyl)-thiophen-3-ylmethanamine
CID 106762249

Frequently Asked Questions

What is the IUPAC name of (4-bromo-3-chloro-2-fluorophenyl)-(1-methylpyrazol-3-yl)methanamine?
The IUPAC name of (4-bromo-3-chloro-2-fluorophenyl)-(1-methylpyrazol-3-yl)methanamine (CID 106762598) is (4-bromo-3-chloro-2-fluorophenyl)-(1-methylpyrazol-3-yl)methanamine.
What is the SMILES notation for (4-bromo-3-chloro-2-fluorophenyl)-(1-methylpyrazol-3-yl)methanamine?
The canonical SMILES for (4-bromo-3-chloro-2-fluorophenyl)-(1-methylpyrazol-3-yl)methanamine is Cn1ccc(C(N)c2ccc(Br)c(Cl)c2F)n1.
What is the InChIKey of (4-bromo-3-chloro-2-fluorophenyl)-(1-methylpyrazol-3-yl)methanamine?
The InChIKey is PDNLINMVAXWHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrClFN3/c1-17-5-4-8(16-17)11(15)6-2-3-7(12)9(13)10(6)14/h2-5,11H,15H2,1H3.
What are the key properties of (4-bromo-3-chloro-2-fluorophenyl)-(1-methylpyrazol-3-yl)methanamine?
(4-bromo-3-chloro-2-fluorophenyl)-(1-methylpyrazol-3-yl)methanamine has a molecular weight of 318.58 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3-chloro-2-fluorophenyl)-(1-methylpyrazol-3-yl)methanamine is sourced from PubChem (CID 106762598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).