N-methyl-1-phenyl-N-[2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl]propan-1-amine

C16H20F3N3 — CID 91503596

IUPACN-methyl-1-phenyl-N-[2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl]propan-1-amine
SMILESCCC(c1ccccc1)N(C)CCc1cn[nH]c1C(F)(F)F
InChIInChI=1S/C16H20F3N3/c1-3-14(12-7-5-4-6-8-12)22(2)10-9-13-11-20-21-15(13)16(17,18)19/h4-8,11,14H,3,9-10H2,1-2H3,(H,20,21)
InChIKeyGHBXCCBFHORWCQ-UHFFFAOYSA-N
MW311.35 g/mol
LogP4.05
Rot. Bonds6

About N-methyl-1-phenyl-N-[2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl]propan-1-amine

N-methyl-1-phenyl-N-[2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl]propan-1-amine (PubChem CID 91503596) has the molecular formula C16H20F3N3 and a molecular weight of 311.35 g/mol. Its IUPAC name is N-methyl-1-phenyl-N-[2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-methyl-1-phenyl-N-[2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl]propan-1-amine
PubChem CID91503596
Molecular FormulaC16H20F3N3
Molecular Weight311.35 g/mol
Exact Mass311.16
IUPAC NameN-methyl-1-phenyl-N-[2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl]propan-1-amine
SMILESCCC(c1ccccc1)N(C)CCc1cn[nH]c1C(F)(F)F
InChIInChI=1S/C16H20F3N3/c1-3-14(12-7-5-4-6-8-12)22(2)10-9-13-11-20-21-15(13)16(17,18)19/h4-8,11,14H,3,9-10H2,1-2H3,(H,20,21)
InChIKeyGHBXCCBFHORWCQ-UHFFFAOYSA-N
XLogP4.05
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-phenyl-N-[2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl]propan-1-amine?
The IUPAC name of N-methyl-1-phenyl-N-[2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl]propan-1-amine (CID 91503596) is N-methyl-1-phenyl-N-[2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl]propan-1-amine.
What is the SMILES notation for N-methyl-1-phenyl-N-[2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl]propan-1-amine?
The canonical SMILES for N-methyl-1-phenyl-N-[2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl]propan-1-amine is CCC(c1ccccc1)N(C)CCc1cn[nH]c1C(F)(F)F.
What is the InChIKey of N-methyl-1-phenyl-N-[2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl]propan-1-amine?
The InChIKey is GHBXCCBFHORWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N3/c1-3-14(12-7-5-4-6-8-12)22(2)10-9-13-11-20-21-15(13)16(17,18)19/h4-8,11,14H,3,9-10H2,1-2H3,(H,20,21).
What are the key properties of N-methyl-1-phenyl-N-[2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl]propan-1-amine?
N-methyl-1-phenyl-N-[2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl]propan-1-amine has a molecular weight of 311.35 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-phenyl-N-[2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl]propan-1-amine is sourced from PubChem (CID 91503596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).