N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(1-methylpyrazol-3-yl)methanamine

C12H12BrF2N3 — CID 106263665

IUPACN-[(3-bromo-2,6-difluorophenyl)methyl]-1-(1-methylpyrazol-3-yl)methanamine
SMILESCn1ccc(CNCc2c(F)ccc(Br)c2F)n1
InChIInChI=1S/C12H12BrF2N3/c1-18-5-4-8(17-18)6-16-7-9-11(14)3-2-10(13)12(9)15/h2-5,16H,6-7H2,1H3
InChIKeyPOUNLODBXHIZHS-UHFFFAOYSA-N
MW316.15 g/mol
LogP2.75
Rot. Bonds4

About N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(1-methylpyrazol-3-yl)methanamine

N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(1-methylpyrazol-3-yl)methanamine (PubChem CID 106263665) has the molecular formula C12H12BrF2N3 and a molecular weight of 316.15 g/mol. Its IUPAC name is N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(1-methylpyrazol-3-yl)methanamine.

Molecular Properties

Compound NameN-[(3-bromo-2,6-difluorophenyl)methyl]-1-(1-methylpyrazol-3-yl)methanamine
PubChem CID106263665
Molecular FormulaC12H12BrF2N3
Molecular Weight316.15 g/mol
Exact Mass315.02
IUPAC NameN-[(3-bromo-2,6-difluorophenyl)methyl]-1-(1-methylpyrazol-3-yl)methanamine
SMILESCn1ccc(CNCc2c(F)ccc(Br)c2F)n1
InChIInChI=1S/C12H12BrF2N3/c1-18-5-4-8(17-18)6-16-7-9-11(14)3-2-10(13)12(9)15/h2-5,16H,6-7H2,1H3
InChIKeyPOUNLODBXHIZHS-UHFFFAOYSA-N
XLogP2.75
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.15
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[(5-bromo-2-fluorophenyl)methyl]-1-(1-methylpyrazol-3-yl)methanamine
CID 78920760
1-(3-bromo-2,6-difluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]methanamine
CID 106263450
1-(4-fluorophenyl)-N-[(1-methylpyrazol-3-yl)methyl]methanamine
CID 19618962
N-[(3-bromo-2,6-difluorophenyl)methyl]-2-methylpropan-1-amine
CID 106942499
N-[(5-bromofuran-2-yl)methyl]-1-(1-methylpyrazol-3-yl)methanamine
CID 82882116
N-[(3-bromo-2,6-difluorophenyl)methyl]-1-methylpyrazol-4-amine
CID 106263562
N-[(5-fluoro-1-methylpyrazol-4-yl)methyl]-1-(1-methylpyrazol-3-yl)methanamine;hydrochloride
CID 171156647
N-[(3-bromo-2,6-difluorophenyl)methyl]-2-(triazol-1-yl)ethanamine
CID 106263716
N-[[1-(2-fluoroethyl)pyrazol-3-yl]methyl]-1-(1-methylpyrazol-3-yl)methanamine
CID 122166525
N-[(3-bromo-2,6-difluorophenyl)methyl]-2-chloropropan-1-amine
CID 106272287
2-fluoro-6-[[(1-methylpyrazol-3-yl)methylamino]methyl]phenol
CID 112607196
N-[(3-bromo-2,6-difluorophenyl)methyl]-2-propan-2-yloxyethanamine
CID 114165705

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(1-methylpyrazol-3-yl)methanamine?
The IUPAC name of N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(1-methylpyrazol-3-yl)methanamine (CID 106263665) is N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(1-methylpyrazol-3-yl)methanamine.
What is the SMILES notation for N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(1-methylpyrazol-3-yl)methanamine?
The canonical SMILES for N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(1-methylpyrazol-3-yl)methanamine is Cn1ccc(CNCc2c(F)ccc(Br)c2F)n1.
What is the InChIKey of N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(1-methylpyrazol-3-yl)methanamine?
The InChIKey is POUNLODBXHIZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF2N3/c1-18-5-4-8(17-18)6-16-7-9-11(14)3-2-10(13)12(9)15/h2-5,16H,6-7H2,1H3.
What are the key properties of N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(1-methylpyrazol-3-yl)methanamine?
N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(1-methylpyrazol-3-yl)methanamine has a molecular weight of 316.15 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(1-methylpyrazol-3-yl)methanamine is sourced from PubChem (CID 106263665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).