N-[[1-(2,2-difluoroethyl)pyrazol-3-yl]methyl]-2-phenylethanamine;hydrochloride

C14H18ClF2N3 — CID 126967715

IUPACN-[[1-(2,2-difluoroethyl)pyrazol-3-yl]methyl]-2-phenylethanamine;hydrochloride
SMILESCl.FC(F)Cn1ccc(CNCCc2ccccc2)n1
InChIInChI=1S/C14H17F2N3.ClH/c15-14(16)11-19-9-7-13(18-19)10-17-8-6-12-4-2-1-3-5-12;/h1-5,7,9,14,17H,6,8,10-11H2;1H
InChIKeyJLZONMOCXDHNMJ-UHFFFAOYSA-N
MW301.77 g/mol
LogP2.90
Rot. Bonds7

About N-[[1-(2,2-difluoroethyl)pyrazol-3-yl]methyl]-2-phenylethanamine;hydrochloride

N-[[1-(2,2-difluoroethyl)pyrazol-3-yl]methyl]-2-phenylethanamine;hydrochloride (PubChem CID 126967715) has the molecular formula C14H18ClF2N3 and a molecular weight of 301.77 g/mol. Its IUPAC name is N-[[1-(2,2-difluoroethyl)pyrazol-3-yl]methyl]-2-phenylethanamine;hydrochloride.

Molecular Properties

Compound NameN-[[1-(2,2-difluoroethyl)pyrazol-3-yl]methyl]-2-phenylethanamine;hydrochloride
PubChem CID126967715
Molecular FormulaC14H18ClF2N3
Molecular Weight301.77 g/mol
Exact Mass301.12
IUPAC NameN-[[1-(2,2-difluoroethyl)pyrazol-3-yl]methyl]-2-phenylethanamine;hydrochloride
SMILESCl.FC(F)Cn1ccc(CNCCc2ccccc2)n1
InChIInChI=1S/C14H17F2N3.ClH/c15-14(16)11-19-9-7-13(18-19)10-17-8-6-12-4-2-1-3-5-12;/h1-5,7,9,14,17H,6,8,10-11H2;1H
InChIKeyJLZONMOCXDHNMJ-UHFFFAOYSA-N
XLogP2.90
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-(2,2-difluoroethyl)pyrazol-3-yl]methyl]propan-1-amine
CID 122168966
N-[[1-(2,2-difluoroethyl)pyrazol-3-yl]methyl]-1-(3-fluorophenyl)methanamine
CID 122168263
1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-N-(thiophen-2-ylmethyl)methanamine
CID 122168476
1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methyl]methanamine;hydrochloride
CID 126966474
1-(3-fluorophenyl)-N-[[1-(2-methylpropyl)pyrazol-3-yl]methyl]methanamine;hydrochloride
CID 126964397
N-[(1-methylpyrazol-3-yl)methyl]-3-phenylpropan-1-amine
CID 78920976
2-(4-fluorophenyl)-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]ethanamine
CID 64800428
N-[(1-ethylpyrazol-3-yl)methyl]-2-(4-methoxyphenyl)ethanamine
CID 19619321
3-benzylsulfanyl-1-(2,2-difluoroethyl)pyrazole
CID 164931939
N-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-1-(1-propylpyrazol-3-yl)methanamine
CID 122167663
2-[[[1-(2-methylpropyl)pyrazol-3-yl]methylamino]methyl]phenol;hydrochloride
CID 126965242
1-(2,2-difluoroethyl)-3-(2,2-dimethylpropyl)pyrazole
CID 135157683

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2,2-difluoroethyl)pyrazol-3-yl]methyl]-2-phenylethanamine;hydrochloride?
The IUPAC name of N-[[1-(2,2-difluoroethyl)pyrazol-3-yl]methyl]-2-phenylethanamine;hydrochloride (CID 126967715) is N-[[1-(2,2-difluoroethyl)pyrazol-3-yl]methyl]-2-phenylethanamine;hydrochloride.
What is the SMILES notation for N-[[1-(2,2-difluoroethyl)pyrazol-3-yl]methyl]-2-phenylethanamine;hydrochloride?
The canonical SMILES for N-[[1-(2,2-difluoroethyl)pyrazol-3-yl]methyl]-2-phenylethanamine;hydrochloride is Cl.FC(F)Cn1ccc(CNCCc2ccccc2)n1.
What is the InChIKey of N-[[1-(2,2-difluoroethyl)pyrazol-3-yl]methyl]-2-phenylethanamine;hydrochloride?
The InChIKey is JLZONMOCXDHNMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2N3.ClH/c15-14(16)11-19-9-7-13(18-19)10-17-8-6-12-4-2-1-3-5-12;/h1-5,7,9,14,17H,6,8,10-11H2;1H.
What are the key properties of N-[[1-(2,2-difluoroethyl)pyrazol-3-yl]methyl]-2-phenylethanamine;hydrochloride?
N-[[1-(2,2-difluoroethyl)pyrazol-3-yl]methyl]-2-phenylethanamine;hydrochloride has a molecular weight of 301.77 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2,2-difluoroethyl)pyrazol-3-yl]methyl]-2-phenylethanamine;hydrochloride is sourced from PubChem (CID 126967715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).