N-[[2-(difluoromethyl)pyrazol-3-yl]methyl]-1-(3-fluorophenyl)methanamine;hydrochloride

C12H13ClF3N3 — CID 126966920

IUPACN-[[2-(difluoromethyl)pyrazol-3-yl]methyl]-1-(3-fluorophenyl)methanamine;hydrochloride
SMILESCl.Fc1cccc(CNCc2ccnn2C(F)F)c1
InChIInChI=1S/C12H12F3N3.ClH/c13-10-3-1-2-9(6-10)7-16-8-11-4-5-17-18(11)12(14)15;/h1-6,12,16H,7-8H2;1H
InChIKeyVTWPSAGFWKRMKZ-UHFFFAOYSA-N
MW291.70 g/mol
LogP3.13
Rot. Bonds5

About N-[[2-(difluoromethyl)pyrazol-3-yl]methyl]-1-(3-fluorophenyl)methanamine;hydrochloride

N-[[2-(difluoromethyl)pyrazol-3-yl]methyl]-1-(3-fluorophenyl)methanamine;hydrochloride (PubChem CID 126966920) has the molecular formula C12H13ClF3N3 and a molecular weight of 291.70 g/mol. Its IUPAC name is N-[[2-(difluoromethyl)pyrazol-3-yl]methyl]-1-(3-fluorophenyl)methanamine;hydrochloride.

Molecular Properties

Compound NameN-[[2-(difluoromethyl)pyrazol-3-yl]methyl]-1-(3-fluorophenyl)methanamine;hydrochloride
PubChem CID126966920
Molecular FormulaC12H13ClF3N3
Molecular Weight291.70 g/mol
Exact Mass291.08
IUPAC NameN-[[2-(difluoromethyl)pyrazol-3-yl]methyl]-1-(3-fluorophenyl)methanamine;hydrochloride
SMILESCl.Fc1cccc(CNCc2ccnn2C(F)F)c1
InChIInChI=1S/C12H12F3N3.ClH/c13-10-3-1-2-9(6-10)7-16-8-11-4-5-17-18(11)12(14)15;/h1-6,12,16H,7-8H2;1H
InChIKeyVTWPSAGFWKRMKZ-UHFFFAOYSA-N
XLogP3.13
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.70
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(difluoromethyl)pyrazol-3-yl]-N-[(3,5-difluorophenyl)methyl]methanamine
CID 122168230
N-[[2-(difluoromethyl)pyrazol-3-yl]methyl]-1-(3-methoxyphenyl)methanamine
CID 122168299
1-(3-fluorophenyl)-N-[(2-methylpyrazol-3-yl)methyl]methanamine
CID 19625004
1-[1-(difluoromethyl)pyrazol-3-yl]-N-[[2-(difluoromethyl)pyrazol-3-yl]methyl]methanamine;hydrochloride
CID 126966140
2,2-difluoro-N-[(3-fluorophenyl)methyl]ethanamine
CID 60921890
N-[[2-(difluoromethyl)pyrazol-3-yl]methyl]-1-(2-methoxyphenyl)methanamine;hydrochloride
CID 126967408
1-[2-(difluoromethyl)pyrazol-3-yl]-N-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]methanamine
CID 122167209
N-[(1-ethylpyrrol-2-yl)methyl]-1-(3-fluorophenyl)methanamine
CID 66413076
N-[[1-(2,2-difluoroethyl)pyrazol-3-yl]methyl]-1-(3-fluorophenyl)methanamine
CID 122168263
N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(3-fluorophenyl)methanamine;hydrochloride
CID 126964694
N-[(3-fluorophenyl)methyl]-2-propan-2-yloxyethanamine
CID 60977027
1-[2-(difluoromethyl)pyrazol-3-yl]-N-[(5-methyl-1-propan-2-ylpyrazol-4-yl)methyl]methanamine
CID 122167328

Frequently Asked Questions

What is the IUPAC name of N-[[2-(difluoromethyl)pyrazol-3-yl]methyl]-1-(3-fluorophenyl)methanamine;hydrochloride?
The IUPAC name of N-[[2-(difluoromethyl)pyrazol-3-yl]methyl]-1-(3-fluorophenyl)methanamine;hydrochloride (CID 126966920) is N-[[2-(difluoromethyl)pyrazol-3-yl]methyl]-1-(3-fluorophenyl)methanamine;hydrochloride.
What is the SMILES notation for N-[[2-(difluoromethyl)pyrazol-3-yl]methyl]-1-(3-fluorophenyl)methanamine;hydrochloride?
The canonical SMILES for N-[[2-(difluoromethyl)pyrazol-3-yl]methyl]-1-(3-fluorophenyl)methanamine;hydrochloride is Cl.Fc1cccc(CNCc2ccnn2C(F)F)c1.
What is the InChIKey of N-[[2-(difluoromethyl)pyrazol-3-yl]methyl]-1-(3-fluorophenyl)methanamine;hydrochloride?
The InChIKey is VTWPSAGFWKRMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3.ClH/c13-10-3-1-2-9(6-10)7-16-8-11-4-5-17-18(11)12(14)15;/h1-6,12,16H,7-8H2;1H.
What are the key properties of N-[[2-(difluoromethyl)pyrazol-3-yl]methyl]-1-(3-fluorophenyl)methanamine;hydrochloride?
N-[[2-(difluoromethyl)pyrazol-3-yl]methyl]-1-(3-fluorophenyl)methanamine;hydrochloride has a molecular weight of 291.70 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(difluoromethyl)pyrazol-3-yl]methyl]-1-(3-fluorophenyl)methanamine;hydrochloride is sourced from PubChem (CID 126966920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).