N-[[3-(2,6-difluoro-3-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine

C14H18F2N4 — CID 107451818

IUPACN-[[3-(2,6-difluoro-3-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine
SMILESCc1ccc(F)c(-n2nncc2CNC(C)(C)C)c1F
InChIInChI=1S/C14H18F2N4/c1-9-5-6-11(15)13(12(9)16)20-10(8-18-19-20)7-17-14(2,3)4/h5-6,8,17H,7H2,1-4H3
InChIKeyXPXMWWRVWIVKEU-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.74
Rot. Bonds3

About N-[[3-(2,6-difluoro-3-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine

N-[[3-(2,6-difluoro-3-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine (PubChem CID 107451818) has the molecular formula C14H18F2N4 and a molecular weight of 280.32 g/mol. Its IUPAC name is N-[[3-(2,6-difluoro-3-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[3-(2,6-difluoro-3-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine
PubChem CID107451818
Molecular FormulaC14H18F2N4
Molecular Weight280.32 g/mol
Exact Mass280.15
IUPAC NameN-[[3-(2,6-difluoro-3-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine
SMILESCc1ccc(F)c(-n2nncc2CNC(C)(C)C)c1F
InChIInChI=1S/C14H18F2N4/c1-9-5-6-11(15)13(12(9)16)20-10(8-18-19-20)7-17-14(2,3)4/h5-6,8,17H,7H2,1-4H3
InChIKeyXPXMWWRVWIVKEU-UHFFFAOYSA-N
XLogP2.74
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(2,6-difluoro-3-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[3-(2,6-difluoro-3-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine (CID 107451818) is N-[[3-(2,6-difluoro-3-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[3-(2,6-difluoro-3-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[3-(2,6-difluoro-3-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine is Cc1ccc(F)c(-n2nncc2CNC(C)(C)C)c1F.
What is the InChIKey of N-[[3-(2,6-difluoro-3-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine?
The InChIKey is XPXMWWRVWIVKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N4/c1-9-5-6-11(15)13(12(9)16)20-10(8-18-19-20)7-17-14(2,3)4/h5-6,8,17H,7H2,1-4H3.
What are the key properties of N-[[3-(2,6-difluoro-3-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine?
N-[[3-(2,6-difluoro-3-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine has a molecular weight of 280.32 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2,6-difluoro-3-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 107451818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).