1-(1-methylpyrazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine

C10H16F3N3O — CID 103147978

IUPAC1-(1-methylpyrazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine
SMILESCn1ccc(CC(N)CCOCC(F)(F)F)n1
InChIInChI=1S/C10H16F3N3O/c1-16-4-2-9(15-16)6-8(14)3-5-17-7-10(11,12)13/h2,4,8H,3,5-7,14H2,1H3
InChIKeyVZRVVPDVBLQKQT-UHFFFAOYSA-N
MW251.25 g/mol
LogP1.26
Rot. Bonds6

About 1-(1-methylpyrazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine

1-(1-methylpyrazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine (PubChem CID 103147978) has the molecular formula C10H16F3N3O and a molecular weight of 251.25 g/mol. Its IUPAC name is 1-(1-methylpyrazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine.

Molecular Properties

Compound Name1-(1-methylpyrazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine
PubChem CID103147978
Molecular FormulaC10H16F3N3O
Molecular Weight251.25 g/mol
Exact Mass251.12
IUPAC Name1-(1-methylpyrazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine
SMILESCn1ccc(CC(N)CCOCC(F)(F)F)n1
InChIInChI=1S/C10H16F3N3O/c1-16-4-2-9(15-16)6-8(14)3-5-17-7-10(11,12)13/h2,4,8H,3,5-7,14H2,1H3
InChIKeyVZRVVPDVBLQKQT-UHFFFAOYSA-N
XLogP1.26
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.25
LogP ≤ 51.26
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-(1-methylpyrazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine?
The IUPAC name of 1-(1-methylpyrazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine (CID 103147978) is 1-(1-methylpyrazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine.
What is the SMILES notation for 1-(1-methylpyrazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine?
The canonical SMILES for 1-(1-methylpyrazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine is Cn1ccc(CC(N)CCOCC(F)(F)F)n1.
What is the InChIKey of 1-(1-methylpyrazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine?
The InChIKey is VZRVVPDVBLQKQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3N3O/c1-16-4-2-9(15-16)6-8(14)3-5-17-7-10(11,12)13/h2,4,8H,3,5-7,14H2,1H3.
What are the key properties of 1-(1-methylpyrazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine?
1-(1-methylpyrazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine has a molecular weight of 251.25 g/mol, XLogP of 1.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpyrazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine is sourced from PubChem (CID 103147978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).