N-[(1-methylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine

C10H16F3N3O — CID 54962235

IUPACN-[(1-methylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine
SMILESCn1cc(CNCCCOCC(F)(F)F)cn1
InChIInChI=1S/C10H16F3N3O/c1-16-7-9(6-15-16)5-14-3-2-4-17-8-10(11,12)13/h6-7,14H,2-5,8H2,1H3
InChIKeyQQKUBYIVBBYHBP-UHFFFAOYSA-N
MW251.25 g/mol
LogP1.48
Rot. Bonds7

About N-[(1-methylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine

N-[(1-methylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine (PubChem CID 54962235) has the molecular formula C10H16F3N3O and a molecular weight of 251.25 g/mol. Its IUPAC name is N-[(1-methylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine.

Molecular Properties

Compound NameN-[(1-methylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine
PubChem CID54962235
Molecular FormulaC10H16F3N3O
Molecular Weight251.25 g/mol
Exact Mass251.12
IUPAC NameN-[(1-methylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine
SMILESCn1cc(CNCCCOCC(F)(F)F)cn1
InChIInChI=1S/C10H16F3N3O/c1-16-7-9(6-15-16)5-14-3-2-4-17-8-10(11,12)13/h6-7,14H,2-5,8H2,1H3
InChIKeyQQKUBYIVBBYHBP-UHFFFAOYSA-N
XLogP1.48
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.25
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl[(1-ethyl-1H-pyrazol-4-yl)methyl]amine
CID 16394860
[(1-methyl-1H-pyrazol-4-yl)methyl](2-methylpropyl)amine
CID 42281904
(1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl)methanamine
CID 60146845
[1-(2-methoxyethyl)-1H-pyrazol-4-yl]methanamine
CID 62729144
methyl({[1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]methyl})amine
CID 62729927
2-methyl-3-(4-(trifluoromethyl)-1H-pyrazol-1-yl)propan-1-amine
CID 64176280
(2-methoxyethyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amine dihydrochloride
CID 165994202
{[1-(2,2-difluoroethyl)-1H-pyrazol-4-yl]methyl}(methyl)amine hydrochloride
CID 177800615
1-(2,2-Difluoroethyl)-3-[[1-(2-methoxyethyl)pyrazol-4-yl]methyl]urea
CID 100725546
(2S)-3-[[1-(2-methoxyethyl)pyrazol-4-yl]methylamino]-2-methylpropanenitrile
CID 164632364
N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]amine
CID 25218861
[1-(4,4,4-Trifluorobutyl)pyrazol-4-yl]methanamine
CID 115518207

Frequently Asked Questions

What is the IUPAC name of N-[(1-methylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The IUPAC name of N-[(1-methylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine (CID 54962235) is N-[(1-methylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine.
What is the SMILES notation for N-[(1-methylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The canonical SMILES for N-[(1-methylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine is Cn1cc(CNCCCOCC(F)(F)F)cn1.
What is the InChIKey of N-[(1-methylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The InChIKey is QQKUBYIVBBYHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3N3O/c1-16-7-9(6-15-16)5-14-3-2-4-17-8-10(11,12)13/h6-7,14H,2-5,8H2,1H3.
What are the key properties of N-[(1-methylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine?
N-[(1-methylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine has a molecular weight of 251.25 g/mol, XLogP of 1.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine is sourced from PubChem (CID 54962235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).