N-[1-[3-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethyl]propan-1-amine

C15H18F3N3 — CID 79166250

IUPACN-[1-[3-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1cccc(-n2ccc(C(F)(F)F)n2)c1
InChIInChI=1S/C15H18F3N3/c1-3-8-19-11(2)12-5-4-6-13(10-12)21-9-7-14(20-21)15(16,17)18/h4-7,9-11,19H,3,8H2,1-2H3
InChIKeyYMCRSXUJVBRATG-UHFFFAOYSA-N
MW297.32 g/mol
LogP3.95
Rot. Bonds5

About N-[1-[3-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethyl]propan-1-amine

N-[1-[3-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethyl]propan-1-amine (PubChem CID 79166250) has the molecular formula C15H18F3N3 and a molecular weight of 297.32 g/mol. Its IUPAC name is N-[1-[3-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-[3-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethyl]propan-1-amine
PubChem CID79166250
Molecular FormulaC15H18F3N3
Molecular Weight297.32 g/mol
Exact Mass297.15
IUPAC NameN-[1-[3-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1cccc(-n2ccc(C(F)(F)F)n2)c1
InChIInChI=1S/C15H18F3N3/c1-3-8-19-11(2)12-5-4-6-13(10-12)21-9-7-14(20-21)15(16,17)18/h4-7,9-11,19H,3,8H2,1-2H3
InChIKeyYMCRSXUJVBRATG-UHFFFAOYSA-N
XLogP3.95
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethyl]propan-1-amine?
The IUPAC name of N-[1-[3-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethyl]propan-1-amine (CID 79166250) is N-[1-[3-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethyl]propan-1-amine.
What is the SMILES notation for N-[1-[3-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethyl]propan-1-amine?
The canonical SMILES for N-[1-[3-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethyl]propan-1-amine is CCCNC(C)c1cccc(-n2ccc(C(F)(F)F)n2)c1.
What is the InChIKey of N-[1-[3-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethyl]propan-1-amine?
The InChIKey is YMCRSXUJVBRATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3/c1-3-8-19-11(2)12-5-4-6-13(10-12)21-9-7-14(20-21)15(16,17)18/h4-7,9-11,19H,3,8H2,1-2H3.
What are the key properties of N-[1-[3-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethyl]propan-1-amine?
N-[1-[3-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethyl]propan-1-amine has a molecular weight of 297.32 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethyl]propan-1-amine is sourced from PubChem (CID 79166250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).