2-[3,5-difluoro-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine

C14H18F2N4O — CID 79881908

IUPAC2-[3,5-difluoro-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine
SMILESCC(C)n1ncnc1COc1c(F)cc(CCN)cc1F
InChIInChI=1S/C14H18F2N4O/c1-9(2)20-13(18-8-19-20)7-21-14-11(15)5-10(3-4-17)6-12(14)16/h5-6,8-9H,3-4,7,17H2,1-2H3
InChIKeyKUYGWSISADBCEZ-UHFFFAOYSA-N
MW296.32 g/mol
LogP2.22
Rot. Bonds6

About 2-[3,5-difluoro-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine

2-[3,5-difluoro-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine (PubChem CID 79881908) has the molecular formula C14H18F2N4O and a molecular weight of 296.32 g/mol. Its IUPAC name is 2-[3,5-difluoro-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine.

Molecular Properties

Compound Name2-[3,5-difluoro-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine
PubChem CID79881908
Molecular FormulaC14H18F2N4O
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC Name2-[3,5-difluoro-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine
SMILESCC(C)n1ncnc1COc1c(F)cc(CCN)cc1F
InChIInChI=1S/C14H18F2N4O/c1-9(2)20-13(18-8-19-20)7-21-14-11(15)5-10(3-4-17)6-12(14)16/h5-6,8-9H,3-4,7,17H2,1-2H3
InChIKeyKUYGWSISADBCEZ-UHFFFAOYSA-N
XLogP2.22
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[3,5-difluoro-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine with MolForge

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Related Compounds

2-[3,5-dibromo-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine
CID 107739678
5-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-1-propan-2-yl-1,2,4-triazole
CID 79888041
2-[5-bromo-3-methyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine
CID 115962621
2-[3-methyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine
CID 115957641
5-(methoxymethyl)-1-propan-2-yl-1,2,4-triazole
CID 58602880
5-[[2-(chloromethyl)-6-fluorophenoxy]methyl]-1-propan-2-yl-1,2,4-triazole
CID 112613661
N-[[3,5-difluoro-4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]methyl]propan-2-amine
CID 79883132
N-[[3-fluoro-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]phenyl]methyl]ethanamine
CID 107687100
5-[(3-bromo-4-fluorophenoxy)methyl]-1-propan-2-yl-1,2,4-triazole
CID 83233379
2-[4-[(2,5-dimethylpyrazol-3-yl)methoxy]-3,5-difluorophenyl]ethanamine
CID 79887516
2-[3,5-difluoro-4-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]ethanamine
CID 116804257
(2-propan-2-yl-1,2,4-triazol-3-yl)methyl 4-amino-2,5-difluorobenzoate
CID 104700514

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-difluoro-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine?
The IUPAC name of 2-[3,5-difluoro-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine (CID 79881908) is 2-[3,5-difluoro-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine.
What is the SMILES notation for 2-[3,5-difluoro-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine?
The canonical SMILES for 2-[3,5-difluoro-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine is CC(C)n1ncnc1COc1c(F)cc(CCN)cc1F.
What is the InChIKey of 2-[3,5-difluoro-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine?
The InChIKey is KUYGWSISADBCEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N4O/c1-9(2)20-13(18-8-19-20)7-21-14-11(15)5-10(3-4-17)6-12(14)16/h5-6,8-9H,3-4,7,17H2,1-2H3.
What are the key properties of 2-[3,5-difluoro-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine?
2-[3,5-difluoro-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine has a molecular weight of 296.32 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-difluoro-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine is sourced from PubChem (CID 79881908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).