1-[(3,4-difluorophenyl)methyl]-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]triazol-4-amine

C16H19F4N5 — CID 76684202

IUPAC1-[(3,4-difluorophenyl)methyl]-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]triazol-4-amine
SMILESFc1ccc(Cn2cc(NCCN3CCC(F)(F)CC3)nn2)cc1F
InChIInChI=1S/C16H19F4N5/c17-13-2-1-12(9-14(13)18)10-25-11-15(22-23-25)21-5-8-24-6-3-16(19,20)4-7-24/h1-2,9,11,21H,3-8,10H2
InChIKeyHQMAGSAVQJZZDZ-UHFFFAOYSA-N
MW357.36 g/mol
LogP2.75
Rot. Bonds6

About 1-[(3,4-difluorophenyl)methyl]-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]triazol-4-amine

1-[(3,4-difluorophenyl)methyl]-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]triazol-4-amine (PubChem CID 76684202) has the molecular formula C16H19F4N5 and a molecular weight of 357.36 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]triazol-4-amine.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]triazol-4-amine
PubChem CID76684202
Molecular FormulaC16H19F4N5
Molecular Weight357.36 g/mol
Exact Mass357.16
IUPAC Name1-[(3,4-difluorophenyl)methyl]-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]triazol-4-amine
SMILESFc1ccc(Cn2cc(NCCN3CCC(F)(F)CC3)nn2)cc1F
InChIInChI=1S/C16H19F4N5/c17-13-2-1-12(9-14(13)18)10-25-11-15(22-23-25)21-5-8-24-6-3-16(19,20)4-7-24/h1-2,9,11,21H,3-8,10H2
InChIKeyHQMAGSAVQJZZDZ-UHFFFAOYSA-N
XLogP2.75
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]triazol-4-amine?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]triazol-4-amine (CID 76684202) is 1-[(3,4-difluorophenyl)methyl]-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]triazol-4-amine.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]triazol-4-amine?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]triazol-4-amine is Fc1ccc(Cn2cc(NCCN3CCC(F)(F)CC3)nn2)cc1F.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]triazol-4-amine?
The InChIKey is HQMAGSAVQJZZDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F4N5/c17-13-2-1-12(9-14(13)18)10-25-11-15(22-23-25)21-5-8-24-6-3-16(19,20)4-7-24/h1-2,9,11,21H,3-8,10H2.
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]triazol-4-amine?
1-[(3,4-difluorophenyl)methyl]-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]triazol-4-amine has a molecular weight of 357.36 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]triazol-4-amine is sourced from PubChem (CID 76684202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).