1-[3-(difluoromethoxy)phenyl]-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine

C14H18F2N4O — CID 104999820

IUPAC1-[3-(difluoromethoxy)phenyl]-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine
SMILESCC(C)n1ncnc1CC(N)c1cccc(OC(F)F)c1
InChIInChI=1S/C14H18F2N4O/c1-9(2)20-13(18-8-19-20)7-12(17)10-4-3-5-11(6-10)21-14(15)16/h3-6,8-9,12,14H,7,17H2,1-2H3
InChIKeyVQVNUBBSJHHCQY-UHFFFAOYSA-N
MW296.32 g/mol
LogP2.70
Rot. Bonds6

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

1-[3-(difluoromethoxy)phenyl]-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine (PubChem CID 104999820) has the molecular formula C14H18F2N4O and a molecular weight of 296.32 g/mol. Its IUPAC name is 1-[3-(difluoromethoxy)phenyl]-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine.

Molecular Properties

Compound Name1-[3-(difluoromethoxy)phenyl]-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine
PubChem CID104999820
Molecular FormulaC14H18F2N4O
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC Name1-[3-(difluoromethoxy)phenyl]-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine
SMILESCC(C)n1ncnc1CC(N)c1cccc(OC(F)F)c1
InChIInChI=1S/C14H18F2N4O/c1-9(2)20-13(18-8-19-20)7-12(17)10-4-3-5-11(6-10)21-14(15)16/h3-6,8-9,12,14H,7,17H2,1-2H3
InChIKeyVQVNUBBSJHHCQY-UHFFFAOYSA-N
XLogP2.70
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 ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(difluoromethoxy)phenyl]-2-methoxyethanamine
CID 112684585
(1R)-1-[3-(difluoromethoxy)phenyl]-3-methylbutan-1-amine;hydrochloride
CID 171206124
1-(3-fluoro-4-methoxyphenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine
CID 104999768
1-[3-(difluoromethoxy)phenyl]-2-(1-ethylpyrazol-4-yl)ethanamine
CID 115822923
1-[3-(difluoromethoxy)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanamine
CID 105019497
2-(4-bromophenyl)-1-[3-(difluoromethoxy)phenyl]ethanamine
CID 61079788
1-[3-(difluoromethoxy)phenyl]-2-(4-fluoro-2-methylphenyl)ethanamine
CID 105051297
[1-(3-iodophenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethyl]hydrazine
CID 105317276
3-amino-3-[3-(difluoromethoxy)phenyl]propan-1-ol
CID 170874621
1-[3-(difluoromethoxy)phenyl]nonan-1-amine
CID 115835822
(1R)-1-[3-(difluoromethoxy)phenyl]butane-1,4-diamine;hydrochloride
CID 171206110
(1S)-1-[3-(difluoromethoxy)phenyl]pentane-1,5-diamine
CID 171225688

Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethoxy)phenyl]-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine?
The IUPAC name of 1-[3-(difluoromethoxy)phenyl]-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine (CID 104999820) is 1-[3-(difluoromethoxy)phenyl]-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine.
What is the SMILES notation for 1-[3-(difluoromethoxy)phenyl]-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine?
The canonical SMILES for 1-[3-(difluoromethoxy)phenyl]-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine is CC(C)n1ncnc1CC(N)c1cccc(OC(F)F)c1.
What is the InChIKey of 1-[3-(difluoromethoxy)phenyl]-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine?
The InChIKey is VQVNUBBSJHHCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N4O/c1-9(2)20-13(18-8-19-20)7-12(17)10-4-3-5-11(6-10)21-14(15)16/h3-6,8-9,12,14H,7,17H2,1-2H3.
What are the key properties of 1-[3-(difluoromethoxy)phenyl]-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine?
1-[3-(difluoromethoxy)phenyl]-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine has a molecular weight of 296.32 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethoxy)phenyl]-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine is sourced from PubChem (CID 104999820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).