N-[[1-(3,3,3-trifluoropropyl)triazol-4-yl]methyl]propan-2-amine

C9H15F3N4 — CID 66193569

IUPACN-[[1-(3,3,3-trifluoropropyl)triazol-4-yl]methyl]propan-2-amine
SMILESCC(C)NCc1cn(CCC(F)(F)F)nn1
InChIInChI=1S/C9H15F3N4/c1-7(2)13-5-8-6-16(15-14-8)4-3-9(10,11)12/h6-7,13H,3-5H2,1-2H3
InChIKeyBPBHGEUWMOKZEM-UHFFFAOYSA-N
MW236.24 g/mol
LogP1.73
Rot. Bonds5

About N-[[1-(3,3,3-trifluoropropyl)triazol-4-yl]methyl]propan-2-amine

N-[[1-(3,3,3-trifluoropropyl)triazol-4-yl]methyl]propan-2-amine (PubChem CID 66193569) has the molecular formula C9H15F3N4 and a molecular weight of 236.24 g/mol. Its IUPAC name is N-[[1-(3,3,3-trifluoropropyl)triazol-4-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[1-(3,3,3-trifluoropropyl)triazol-4-yl]methyl]propan-2-amine
PubChem CID66193569
Molecular FormulaC9H15F3N4
Molecular Weight236.24 g/mol
Exact Mass236.12
IUPAC NameN-[[1-(3,3,3-trifluoropropyl)triazol-4-yl]methyl]propan-2-amine
SMILESCC(C)NCc1cn(CCC(F)(F)F)nn1
InChIInChI=1S/C9H15F3N4/c1-7(2)13-5-8-6-16(15-14-8)4-3-9(10,11)12/h6-7,13H,3-5H2,1-2H3
InChIKeyBPBHGEUWMOKZEM-UHFFFAOYSA-N
XLogP1.73
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.24
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[1-[2-(trifluoromethylsulfanyl)ethyl]triazol-4-yl]methyl]propan-2-amine
CID 116628018
2-methyl-N-[[1-(3,3,3-trifluoropropyl)triazol-4-yl]methyl]propan-2-amine
CID 66191690
2-methoxy-N-[[1-(3,3,3-trifluoropropyl)triazol-4-yl]methyl]ethanamine
CID 66204200
N-methyl-1-[1-(4,4,4-trifluorobutyl)triazol-4-yl]methanamine
CID 115519644
N-[[1-(3-pyrrolidin-1-ylpropyl)triazol-4-yl]methyl]propan-2-amine
CID 66192005
N-[[1-(2-propan-2-ylsulfonylethyl)triazol-4-yl]methyl]propan-2-amine
CID 106734742
N-methyl-N-[2-[4-[(propan-2-ylamino)methyl]triazol-1-yl]ethyl]pentan-2-amine
CID 55074863
N,N,N'-trimethyl-N'-[2-[4-[(propan-2-ylamino)methyl]triazol-1-yl]ethyl]ethane-1,2-diamine
CID 63727022
N-[[1-(2-pyridin-4-ylethyl)triazol-4-yl]methyl]propan-2-amine
CID 66192988
N-[[1-[2-[cyclopentylmethyl(methyl)amino]ethyl]triazol-4-yl]methyl]propan-2-amine
CID 63655308
N-[[1-[2-(1-oxo-1,4-thiazinan-4-yl)ethyl]triazol-4-yl]methyl]propan-2-amine
CID 55074277
2-[1-(3,3,3-trifluoropropyl)triazol-4-yl]ethanamine
CID 116642242

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3,3,3-trifluoropropyl)triazol-4-yl]methyl]propan-2-amine?
The IUPAC name of N-[[1-(3,3,3-trifluoropropyl)triazol-4-yl]methyl]propan-2-amine (CID 66193569) is N-[[1-(3,3,3-trifluoropropyl)triazol-4-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[1-(3,3,3-trifluoropropyl)triazol-4-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[1-(3,3,3-trifluoropropyl)triazol-4-yl]methyl]propan-2-amine is CC(C)NCc1cn(CCC(F)(F)F)nn1.
What is the InChIKey of N-[[1-(3,3,3-trifluoropropyl)triazol-4-yl]methyl]propan-2-amine?
The InChIKey is BPBHGEUWMOKZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N4/c1-7(2)13-5-8-6-16(15-14-8)4-3-9(10,11)12/h6-7,13H,3-5H2,1-2H3.
What are the key properties of N-[[1-(3,3,3-trifluoropropyl)triazol-4-yl]methyl]propan-2-amine?
N-[[1-(3,3,3-trifluoropropyl)triazol-4-yl]methyl]propan-2-amine has a molecular weight of 236.24 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3,3,3-trifluoropropyl)triazol-4-yl]methyl]propan-2-amine is sourced from PubChem (CID 66193569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).