N-[[5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophen-2-yl]methyl]propan-1-amine

C13H16F3N3S — CID 107557810

IUPACN-[[5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophen-2-yl]methyl]propan-1-amine
SMILESCCCNCc1ccc(Cn2ccc(C(F)(F)F)n2)s1
InChIInChI=1S/C13H16F3N3S/c1-2-6-17-8-10-3-4-11(20-10)9-19-7-5-12(18-19)13(14,15)16/h3-5,7,17H,2,6,8-9H2,1H3
InChIKeyXSQKVTVIDRZYLA-UHFFFAOYSA-N
MW303.35 g/mol
LogP3.51
Rot. Bonds6

About N-[[5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophen-2-yl]methyl]propan-1-amine

N-[[5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophen-2-yl]methyl]propan-1-amine (PubChem CID 107557810) has the molecular formula C13H16F3N3S and a molecular weight of 303.35 g/mol. Its IUPAC name is N-[[5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophen-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophen-2-yl]methyl]propan-1-amine
PubChem CID107557810
Molecular FormulaC13H16F3N3S
Molecular Weight303.35 g/mol
Exact Mass303.10
IUPAC NameN-[[5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophen-2-yl]methyl]propan-1-amine
SMILESCCCNCc1ccc(Cn2ccc(C(F)(F)F)n2)s1
InChIInChI=1S/C13H16F3N3S/c1-2-6-17-8-10-3-4-11(20-10)9-19-7-5-12(18-19)13(14,15)16/h3-5,7,17H,2,6,8-9H2,1H3
InChIKeyXSQKVTVIDRZYLA-UHFFFAOYSA-N
XLogP3.51
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 53.51
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

N-methyl-1-[5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophen-2-yl]methanamine
CID 107557811
N-[[4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine
CID 62442544
5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxylic acid
CID 63377869
N-[[4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]methyl]ethanamine
CID 62441951
N-[[5-[(4-tert-butylpiperidin-1-yl)methyl]thiophen-2-yl]methyl]propan-1-amine
CID 107555450
N-methyl-1-[5-methyl-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophen-2-yl]methanamine
CID 80728743
N-methyl-1-[4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]methanamine
CID 62441950
N-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]propan-1-amine
CID 107555665
trimethyl-[4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]silane
CID 103438540
2-methyl-N-[[5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]furan-2-yl]methyl]propan-1-amine
CID 62441173
N-[[5-(methoxymethyl)thiophen-2-yl]methyl]propan-1-amine
CID 107558011
N-[[1-(1,3-thiazol-5-ylmethyl)pyrazol-3-yl]methyl]propan-1-amine
CID 112644586

Frequently Asked Questions

What is the IUPAC name of N-[[5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophen-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophen-2-yl]methyl]propan-1-amine (CID 107557810) is N-[[5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophen-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophen-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophen-2-yl]methyl]propan-1-amine is CCCNCc1ccc(Cn2ccc(C(F)(F)F)n2)s1.
What is the InChIKey of N-[[5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophen-2-yl]methyl]propan-1-amine?
The InChIKey is XSQKVTVIDRZYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3S/c1-2-6-17-8-10-3-4-11(20-10)9-19-7-5-12(18-19)13(14,15)16/h3-5,7,17H,2,6,8-9H2,1H3.
What are the key properties of N-[[5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophen-2-yl]methyl]propan-1-amine?
N-[[5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophen-2-yl]methyl]propan-1-amine has a molecular weight of 303.35 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophen-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 107557810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).