1,1,1-trifluoro-2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]propan-2-amine

C8H13F3N4O — CID 79789437

IUPAC1,1,1-trifluoro-2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]propan-2-amine
SMILESCOCCn1cnnc1C(C)(N)C(F)(F)F
InChIInChI=1S/C8H13F3N4O/c1-7(12,8(9,10)11)6-14-13-5-15(6)3-4-16-2/h5H,3-4,12H2,1-2H3
InChIKeyBMDCIAIOCFGKFT-UHFFFAOYSA-N
MW238.21 g/mol
LogP0.66
Rot. Bonds4

About 1,1,1-trifluoro-2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]propan-2-amine

1,1,1-trifluoro-2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]propan-2-amine (PubChem CID 79789437) has the molecular formula C8H13F3N4O and a molecular weight of 238.21 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]propan-2-amine.

Molecular Properties

Compound Name1,1,1-trifluoro-2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]propan-2-amine
PubChem CID79789437
Molecular FormulaC8H13F3N4O
Molecular Weight238.21 g/mol
Exact Mass238.10
IUPAC Name1,1,1-trifluoro-2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]propan-2-amine
SMILESCOCCn1cnnc1C(C)(N)C(F)(F)F
InChIInChI=1S/C8H13F3N4O/c1-7(12,8(9,10)11)6-14-13-5-15(6)3-4-16-2/h5H,3-4,12H2,1-2H3
InChIKeyBMDCIAIOCFGKFT-UHFFFAOYSA-N
XLogP0.66
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.21
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]propan-2-amine?
The IUPAC name of 1,1,1-trifluoro-2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]propan-2-amine (CID 79789437) is 1,1,1-trifluoro-2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]propan-2-amine.
What is the SMILES notation for 1,1,1-trifluoro-2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]propan-2-amine?
The canonical SMILES for 1,1,1-trifluoro-2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]propan-2-amine is COCCn1cnnc1C(C)(N)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]propan-2-amine?
The InChIKey is BMDCIAIOCFGKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N4O/c1-7(12,8(9,10)11)6-14-13-5-15(6)3-4-16-2/h5H,3-4,12H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]propan-2-amine?
1,1,1-trifluoro-2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]propan-2-amine has a molecular weight of 238.21 g/mol, XLogP of 0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]propan-2-amine is sourced from PubChem (CID 79789437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).