N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]heptan-2-amine

C13H22F3N3 — CID 55088610

IUPACN-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]heptan-2-amine
SMILESCCCCCC(C)NCCn1ccc(C(F)(F)F)n1
InChIInChI=1S/C13H22F3N3/c1-3-4-5-6-11(2)17-8-10-19-9-7-12(18-19)13(14,15)16/h7,9,11,17H,3-6,8,10H2,1-2H3
InChIKeyPOIRAJPFYYXLFL-UHFFFAOYSA-N
MW277.33 g/mol
LogP3.46
Rot. Bonds8

About N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]heptan-2-amine

N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]heptan-2-amine (PubChem CID 55088610) has the molecular formula C13H22F3N3 and a molecular weight of 277.33 g/mol. Its IUPAC name is N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]heptan-2-amine.

Molecular Properties

Compound NameN-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]heptan-2-amine
PubChem CID55088610
Molecular FormulaC13H22F3N3
Molecular Weight277.33 g/mol
Exact Mass277.18
IUPAC NameN-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]heptan-2-amine
SMILESCCCCCC(C)NCCn1ccc(C(F)(F)F)n1
InChIInChI=1S/C13H22F3N3/c1-3-4-5-6-11(2)17-8-10-19-9-7-12(18-19)13(14,15)16/h7,9,11,17H,3-6,8,10H2,1-2H3
InChIKeyPOIRAJPFYYXLFL-UHFFFAOYSA-N
XLogP3.46
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 53.46
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

6-[3-(trifluoromethyl)pyrazol-1-yl]hexan-3-ol
CID 106802540
6-[3-(trifluoromethyl)pyrazol-1-yl]hexan-3-amine
CID 106800335
N-(2-imidazol-1-ylethyl)heptan-2-amine
CID 60688086
6-[3-(trifluoromethyl)pyrazol-1-yl]hexan-3-one
CID 106801647
N,N-dimethyl-1-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-amine
CID 162611382
2,2-dimethyl-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]propanamide
CID 90588530
N,N-dimethyl-3-[3-(trifluoromethyl)pyrazol-1-yl]propan-1-amine
CID 114526778
N-(3-pyrazol-1-ylpropyl)octan-2-amine
CID 112700088
N-[2-(2-ethylimidazol-1-yl)ethyl]heptan-2-amine
CID 62565525
2-ethyl-2-(ethylamino)-5-[3-(trifluoromethyl)pyrazol-1-yl]pentan-1-ol
CID 106810077
N-[2-(5,6-dimethylbenzimidazol-1-yl)ethyl]heptan-2-amine
CID 63502282
2-chloro-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]acetamide
CID 166407431

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]heptan-2-amine?
The IUPAC name of N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]heptan-2-amine (CID 55088610) is N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]heptan-2-amine.
What is the SMILES notation for N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]heptan-2-amine?
The canonical SMILES for N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]heptan-2-amine is CCCCCC(C)NCCn1ccc(C(F)(F)F)n1.
What is the InChIKey of N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]heptan-2-amine?
The InChIKey is POIRAJPFYYXLFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3N3/c1-3-4-5-6-11(2)17-8-10-19-9-7-12(18-19)13(14,15)16/h7,9,11,17H,3-6,8,10H2,1-2H3.
What are the key properties of N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]heptan-2-amine?
N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]heptan-2-amine has a molecular weight of 277.33 g/mol, XLogP of 3.46, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]heptan-2-amine is sourced from PubChem (CID 55088610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).