4,4,4-trifluoro-N-[(2-propylpyrazol-3-yl)methyl]butan-1-amine

C11H18F3N3 — CID 114555990

IUPAC4,4,4-trifluoro-N-[(2-propylpyrazol-3-yl)methyl]butan-1-amine
SMILESCCCn1nccc1CNCCCC(F)(F)F
InChIInChI=1S/C11H18F3N3/c1-2-8-17-10(4-7-16-17)9-15-6-3-5-11(12,13)14/h4,7,15H,2-3,5-6,8-9H2,1H3
InChIKeyVLYHHWQYGGNLHP-UHFFFAOYSA-N
MW249.28 g/mol
LogP2.73
Rot. Bonds7

About 4,4,4-trifluoro-N-[(2-propylpyrazol-3-yl)methyl]butan-1-amine

4,4,4-trifluoro-N-[(2-propylpyrazol-3-yl)methyl]butan-1-amine (PubChem CID 114555990) has the molecular formula C11H18F3N3 and a molecular weight of 249.28 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-[(2-propylpyrazol-3-yl)methyl]butan-1-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-N-[(2-propylpyrazol-3-yl)methyl]butan-1-amine
PubChem CID114555990
Molecular FormulaC11H18F3N3
Molecular Weight249.28 g/mol
Exact Mass249.15
IUPAC Name4,4,4-trifluoro-N-[(2-propylpyrazol-3-yl)methyl]butan-1-amine
SMILESCCCn1nccc1CNCCCC(F)(F)F
InChIInChI=1S/C11H18F3N3/c1-2-8-17-10(4-7-16-17)9-15-6-3-5-11(12,13)14/h4,7,15H,2-3,5-6,8-9H2,1H3
InChIKeyVLYHHWQYGGNLHP-UHFFFAOYSA-N
XLogP2.73
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 52.73
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-[(2-ethylpyrazol-3-yl)methyl]-5,5,5-trifluoropentan-1-amine
CID 113334932
3-[(2-propylpyrazol-3-yl)methylamino]propan-1-ol
CID 114554889
5-[(2-propylpyrazol-3-yl)methylamino]pentan-1-ol
CID 107316767
4-methylsulfanyl-N-[(2-propylpyrazol-3-yl)methyl]butan-1-amine
CID 114556165
5-methoxy-N-[(2-propylpyrazol-3-yl)methyl]pentan-1-amine
CID 114130077
N-[[2-(2-fluoroethyl)pyrazol-3-yl]methyl]-1-(2-propylpyrazol-3-yl)methanamine
CID 122166952
1-(2-ethylpyrazol-3-yl)-N-[(2-propylpyrazol-3-yl)methyl]methanamine
CID 19625523
N-[(2-propylpyrazol-3-yl)methyl]hydroxylamine
CID 114556004
2-methyl-N-[(2-propylpyrazol-3-yl)methyl]prop-2-en-1-amine
CID 114615846
N-[(2-propylpyrazol-3-yl)methyl]-2-(1,3-thiazol-4-yl)ethanamine
CID 114555787
1-(1-methylpyrazol-3-yl)-N-[(2-propylpyrazol-3-yl)methyl]methanamine
CID 19625389
2-chloro-N-[(2-propylpyrazol-3-yl)methyl]-6-(trifluoromethyl)aniline
CID 114554917

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-[(2-propylpyrazol-3-yl)methyl]butan-1-amine?
The IUPAC name of 4,4,4-trifluoro-N-[(2-propylpyrazol-3-yl)methyl]butan-1-amine (CID 114555990) is 4,4,4-trifluoro-N-[(2-propylpyrazol-3-yl)methyl]butan-1-amine.
What is the SMILES notation for 4,4,4-trifluoro-N-[(2-propylpyrazol-3-yl)methyl]butan-1-amine?
The canonical SMILES for 4,4,4-trifluoro-N-[(2-propylpyrazol-3-yl)methyl]butan-1-amine is CCCn1nccc1CNCCCC(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-N-[(2-propylpyrazol-3-yl)methyl]butan-1-amine?
The InChIKey is VLYHHWQYGGNLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N3/c1-2-8-17-10(4-7-16-17)9-15-6-3-5-11(12,13)14/h4,7,15H,2-3,5-6,8-9H2,1H3.
What are the key properties of 4,4,4-trifluoro-N-[(2-propylpyrazol-3-yl)methyl]butan-1-amine?
4,4,4-trifluoro-N-[(2-propylpyrazol-3-yl)methyl]butan-1-amine has a molecular weight of 249.28 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-[(2-propylpyrazol-3-yl)methyl]butan-1-amine is sourced from PubChem (CID 114555990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).