[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]methanamine

C9H14F3N3O — CID 62727099

IUPAC[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]methanamine
SMILESNCc1cnn(CCCOCC(F)(F)F)c1
InChIInChI=1S/C9H14F3N3O/c10-9(11,12)7-16-3-1-2-15-6-8(4-13)5-14-15/h5-6H,1-4,7,13H2
InChIKeyPHWNQFRTWJKRSR-UHFFFAOYSA-N
MW237.22 g/mol
LogP1.31
Rot. Bonds6

About [1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]methanamine

[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]methanamine (PubChem CID 62727099) has the molecular formula C9H14F3N3O and a molecular weight of 237.22 g/mol. Its IUPAC name is [1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]methanamine.

Molecular Properties

Compound Name[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]methanamine
PubChem CID62727099
Molecular FormulaC9H14F3N3O
Molecular Weight237.22 g/mol
Exact Mass237.11
IUPAC Name[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]methanamine
SMILESNCc1cnn(CCCOCC(F)(F)F)c1
InChIInChI=1S/C9H14F3N3O/c10-9(11,12)7-16-3-1-2-15-6-8(4-13)5-14-15/h5-6H,1-4,7,13H2
InChIKeyPHWNQFRTWJKRSR-UHFFFAOYSA-N
XLogP1.31
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.22
LogP ≤ 51.31
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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Frequently Asked Questions

What is the IUPAC name of [1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]methanamine?
The IUPAC name of [1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]methanamine (CID 62727099) is [1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]methanamine.
What is the SMILES notation for [1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]methanamine?
The canonical SMILES for [1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]methanamine is NCc1cnn(CCCOCC(F)(F)F)c1.
What is the InChIKey of [1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]methanamine?
The InChIKey is PHWNQFRTWJKRSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3O/c10-9(11,12)7-16-3-1-2-15-6-8(4-13)5-14-15/h5-6H,1-4,7,13H2.
What are the key properties of [1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]methanamine?
[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]methanamine has a molecular weight of 237.22 g/mol, XLogP of 1.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]methanamine is sourced from PubChem (CID 62727099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).