2,2-difluoro-N-(1H-pyrazol-4-ylmethyl)ethanamine

C6H9F2N3 — CID 115407117

IUPAC2,2-difluoro-N-(1H-pyrazol-4-ylmethyl)ethanamine
SMILESFC(F)CNCc1cn[nH]c1
InChIInChI=1S/C6H9F2N3/c7-6(8)4-9-1-5-2-10-11-3-5/h2-3,6,9H,1,4H2,(H,10,11)
InChIKeyORUFWQFGKJPNRR-UHFFFAOYSA-N
MW161.16 g/mol
LogP0.76
Rot. Bonds4

About 2,2-difluoro-N-(1H-pyrazol-4-ylmethyl)ethanamine

2,2-difluoro-N-(1H-pyrazol-4-ylmethyl)ethanamine (PubChem CID 115407117) has the molecular formula C6H9F2N3 and a molecular weight of 161.16 g/mol. Its IUPAC name is 2,2-difluoro-N-(1H-pyrazol-4-ylmethyl)ethanamine.

Molecular Properties

Compound Name2,2-difluoro-N-(1H-pyrazol-4-ylmethyl)ethanamine
PubChem CID115407117
Molecular FormulaC6H9F2N3
Molecular Weight161.16 g/mol
Exact Mass161.08
IUPAC Name2,2-difluoro-N-(1H-pyrazol-4-ylmethyl)ethanamine
SMILESFC(F)CNCc1cn[nH]c1
InChIInChI=1S/C6H9F2N3/c7-6(8)4-9-1-5-2-10-11-3-5/h2-3,6,9H,1,4H2,(H,10,11)
InChIKeyORUFWQFGKJPNRR-UHFFFAOYSA-N
XLogP0.76
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(Trifluoromethyl)-1H-pyrazole
CID 12777795
methyl(1H-pyrazol-4-ylmethyl)amine dihydrochloride
CID 54593142
4-(difluoromethyl)-1H-pyrazole
CID 67635188
dimethyl[(1H-pyrazol-4-yl)methyl]amine dihydrochloride
CID 165943184
methyl((1H-pyrazol-4-yl)methyl)amine hydrochloride
CID 167716177
dimethyl[(1H-pyrazol-4-yl)methyl]amine
CID 22929641
N-methyl-1-(1H-pyrazol-4-yl)methanamine
CID 22929644
4-(fluoromethyl)-1H-pyrazole
CID 67635481
1-(1H-pyrazol-4-ylmethyl)-4-(trifluoromethyl)piperidine
CID 122575498
(1H-Pyrazol-4-ylmethylene)-(2,2,2-trifluoro-ethyl)-amine
CID 136341389
ethane;4-methyl-1H-pyrazole;1,1,1-trifluoroethane
CID 143114363
2-methyl-4-(trifluoromethyl)-1H-pyrazol-2-ium
CID 144394648

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-(1H-pyrazol-4-ylmethyl)ethanamine?
The IUPAC name of 2,2-difluoro-N-(1H-pyrazol-4-ylmethyl)ethanamine (CID 115407117) is 2,2-difluoro-N-(1H-pyrazol-4-ylmethyl)ethanamine.
What is the SMILES notation for 2,2-difluoro-N-(1H-pyrazol-4-ylmethyl)ethanamine?
The canonical SMILES for 2,2-difluoro-N-(1H-pyrazol-4-ylmethyl)ethanamine is FC(F)CNCc1cn[nH]c1.
What is the InChIKey of 2,2-difluoro-N-(1H-pyrazol-4-ylmethyl)ethanamine?
The InChIKey is ORUFWQFGKJPNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F2N3/c7-6(8)4-9-1-5-2-10-11-3-5/h2-3,6,9H,1,4H2,(H,10,11).
What are the key properties of 2,2-difluoro-N-(1H-pyrazol-4-ylmethyl)ethanamine?
2,2-difluoro-N-(1H-pyrazol-4-ylmethyl)ethanamine has a molecular weight of 161.16 g/mol, XLogP of 0.76, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-(1H-pyrazol-4-ylmethyl)ethanamine is sourced from PubChem (CID 115407117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).