N-[[3-(2,3,4,5,6-pentafluorophenyl)triazol-4-yl]methyl]propan-2-amine

C12H11F5N4 — CID 107451826

IUPACN-[[3-(2,3,4,5,6-pentafluorophenyl)triazol-4-yl]methyl]propan-2-amine
SMILESCC(C)NCc1cnnn1-c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H11F5N4/c1-5(2)18-3-6-4-19-20-21(6)12-10(16)8(14)7(13)9(15)11(12)17/h4-5,18H,3H2,1-2H3
InChIKeyDRVOTAOJSLYPNY-UHFFFAOYSA-N
MW306.24 g/mol
LogP2.46
Rot. Bonds4

About N-[[3-(2,3,4,5,6-pentafluorophenyl)triazol-4-yl]methyl]propan-2-amine

N-[[3-(2,3,4,5,6-pentafluorophenyl)triazol-4-yl]methyl]propan-2-amine (PubChem CID 107451826) has the molecular formula C12H11F5N4 and a molecular weight of 306.24 g/mol. Its IUPAC name is N-[[3-(2,3,4,5,6-pentafluorophenyl)triazol-4-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[3-(2,3,4,5,6-pentafluorophenyl)triazol-4-yl]methyl]propan-2-amine
PubChem CID107451826
Molecular FormulaC12H11F5N4
Molecular Weight306.24 g/mol
Exact Mass306.09
IUPAC NameN-[[3-(2,3,4,5,6-pentafluorophenyl)triazol-4-yl]methyl]propan-2-amine
SMILESCC(C)NCc1cnnn1-c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H11F5N4/c1-5(2)18-3-6-4-19-20-21(6)12-10(16)8(14)7(13)9(15)11(12)17/h4-5,18H,3H2,1-2H3
InChIKeyDRVOTAOJSLYPNY-UHFFFAOYSA-N
XLogP2.46
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(2,3,4,5,6-pentafluorophenyl)triazol-4-yl]methyl]propan-2-amine?
The IUPAC name of N-[[3-(2,3,4,5,6-pentafluorophenyl)triazol-4-yl]methyl]propan-2-amine (CID 107451826) is N-[[3-(2,3,4,5,6-pentafluorophenyl)triazol-4-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[3-(2,3,4,5,6-pentafluorophenyl)triazol-4-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[3-(2,3,4,5,6-pentafluorophenyl)triazol-4-yl]methyl]propan-2-amine is CC(C)NCc1cnnn1-c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of N-[[3-(2,3,4,5,6-pentafluorophenyl)triazol-4-yl]methyl]propan-2-amine?
The InChIKey is DRVOTAOJSLYPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F5N4/c1-5(2)18-3-6-4-19-20-21(6)12-10(16)8(14)7(13)9(15)11(12)17/h4-5,18H,3H2,1-2H3.
What are the key properties of N-[[3-(2,3,4,5,6-pentafluorophenyl)triazol-4-yl]methyl]propan-2-amine?
N-[[3-(2,3,4,5,6-pentafluorophenyl)triazol-4-yl]methyl]propan-2-amine has a molecular weight of 306.24 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2,3,4,5,6-pentafluorophenyl)triazol-4-yl]methyl]propan-2-amine is sourced from PubChem (CID 107451826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).