1-(3-fluoro-4-methoxyphenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine

C14H19FN4O — CID 104999768

IUPAC1-(3-fluoro-4-methoxyphenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine
SMILESCOc1ccc(C(N)Cc2ncnn2C(C)C)cc1F
InChIInChI=1S/C14H19FN4O/c1-9(2)19-14(17-8-18-19)7-12(16)10-4-5-13(20-3)11(15)6-10/h4-6,8-9,12H,7,16H2,1-3H3
InChIKeyYDOHALQPKNZBST-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.25
Rot. Bonds5

About 1-(3-fluoro-4-methoxyphenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine

1-(3-fluoro-4-methoxyphenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine (PubChem CID 104999768) has the molecular formula C14H19FN4O and a molecular weight of 278.33 g/mol. Its IUPAC name is 1-(3-fluoro-4-methoxyphenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine.

Molecular Properties

Compound Name1-(3-fluoro-4-methoxyphenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine
PubChem CID104999768
Molecular FormulaC14H19FN4O
Molecular Weight278.33 g/mol
Exact Mass278.15
IUPAC Name1-(3-fluoro-4-methoxyphenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine
SMILESCOc1ccc(C(N)Cc2ncnn2C(C)C)cc1F
InChIInChI=1S/C14H19FN4O/c1-9(2)19-14(17-8-18-19)7-12(16)10-4-5-13(20-3)11(15)6-10/h4-6,8-9,12H,7,16H2,1-3H3
InChIKeyYDOHALQPKNZBST-UHFFFAOYSA-N
XLogP2.25
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-tert-butylphenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine
CID 104999770
(1R)-2-fluoro-1-(3-fluoro-4-methoxyphenyl)ethanamine;hydrochloride
CID 171220989
1-[3-(difluoromethoxy)phenyl]-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine
CID 104999820
1-(3-bromo-4-methoxyphenyl)-N-methyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine
CID 104999719
1-(3-fluoro-4-methoxyphenyl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
CID 104997507
(1R)-1-(3-fluoro-4-methoxyphenyl)-4-methylpentan-1-amine;hydrochloride
CID 171201487
1-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine
CID 104999613
1-(3-bromo-4-methoxyphenyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine
CID 105003150
(1R)-1-(3-fluoro-4-methoxyphenyl)ethanamine
CID 7047663
(1S)-1-(3-fluoro-4-methoxyphenyl)ethanamine
CID 7016603
(1S)-3-fluoro-1-(3-fluoro-4-methoxyphenyl)propan-1-amine;hydrochloride
CID 171221010
2-(3-fluoro-4-methoxyphenyl)-1-(4-methylsulfanylphenyl)ethanamine
CID 115829883

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methoxyphenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine?
The IUPAC name of 1-(3-fluoro-4-methoxyphenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine (CID 104999768) is 1-(3-fluoro-4-methoxyphenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine.
What is the SMILES notation for 1-(3-fluoro-4-methoxyphenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine?
The canonical SMILES for 1-(3-fluoro-4-methoxyphenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine is COc1ccc(C(N)Cc2ncnn2C(C)C)cc1F.
What is the InChIKey of 1-(3-fluoro-4-methoxyphenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine?
The InChIKey is YDOHALQPKNZBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN4O/c1-9(2)19-14(17-8-18-19)7-12(16)10-4-5-13(20-3)11(15)6-10/h4-6,8-9,12H,7,16H2,1-3H3.
What are the key properties of 1-(3-fluoro-4-methoxyphenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine?
1-(3-fluoro-4-methoxyphenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine has a molecular weight of 278.33 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methoxyphenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine is sourced from PubChem (CID 104999768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).