4-(2,2-difluoroethoxy)-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-amine

C11H20F2N4O — CID 103148925

IUPAC4-(2,2-difluoroethoxy)-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-amine
SMILESCC(C)n1ncnc1CC(N)CCOCC(F)F
InChIInChI=1S/C11H20F2N4O/c1-8(2)17-11(15-7-16-17)5-9(14)3-4-18-6-10(12)13/h7-10H,3-6,14H2,1-2H3
InChIKeyVSZOUCIYAVQFLZ-UHFFFAOYSA-N
MW262.30 g/mol
LogP1.40
Rot. Bonds8

About 4-(2,2-difluoroethoxy)-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-amine

4-(2,2-difluoroethoxy)-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-amine (PubChem CID 103148925) has the molecular formula C11H20F2N4O and a molecular weight of 262.30 g/mol. Its IUPAC name is 4-(2,2-difluoroethoxy)-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-amine.

Molecular Properties

Compound Name4-(2,2-difluoroethoxy)-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-amine
PubChem CID103148925
Molecular FormulaC11H20F2N4O
Molecular Weight262.30 g/mol
Exact Mass262.16
IUPAC Name4-(2,2-difluoroethoxy)-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-amine
SMILESCC(C)n1ncnc1CC(N)CCOCC(F)F
InChIInChI=1S/C11H20F2N4O/c1-8(2)17-11(15-7-16-17)5-9(14)3-4-18-6-10(12)13/h7-10H,3-6,14H2,1-2H3
InChIKeyVSZOUCIYAVQFLZ-UHFFFAOYSA-N
XLogP1.40
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 62119200
N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 63332289
N-ethyl-4,4,4-trifluoro-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-amine
CID 65603457
4,4,4-trifluoro-1-(2-propan-2-yl-1,2,4-triazol-3-yl)-N-propylbutan-2-amine
CID 65603458
1-(2-ethyl-1,2,4-triazol-3-yl)-4,4,4-trifluoro-N-propylbutan-2-amine
CID 65603656
4,4,4-trifluoro-N-propyl-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-amine
CID 65603657
4,4,4-Trifluoro-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-amine
CID 65605867
1-(2-Ethyl-1,2,4-triazol-3-yl)-4,4,4-trifluorobutan-2-amine
CID 65606063
4,4,4-Trifluoro-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-amine
CID 65606064
4,4,4-trifluoro-N-methyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-amine
CID 65606065
4,4,4-trifluoro-N-methyl-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-amine
CID 65606266
N-ethyl-4,4,4-trifluoro-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-amine
CID 65606468

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoroethoxy)-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-amine?
The IUPAC name of 4-(2,2-difluoroethoxy)-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-amine (CID 103148925) is 4-(2,2-difluoroethoxy)-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-amine.
What is the SMILES notation for 4-(2,2-difluoroethoxy)-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-amine?
The canonical SMILES for 4-(2,2-difluoroethoxy)-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-amine is CC(C)n1ncnc1CC(N)CCOCC(F)F.
What is the InChIKey of 4-(2,2-difluoroethoxy)-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-amine?
The InChIKey is VSZOUCIYAVQFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F2N4O/c1-8(2)17-11(15-7-16-17)5-9(14)3-4-18-6-10(12)13/h7-10H,3-6,14H2,1-2H3.
What are the key properties of 4-(2,2-difluoroethoxy)-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-amine?
4-(2,2-difluoroethoxy)-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-amine has a molecular weight of 262.30 g/mol, XLogP of 1.40, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoroethoxy)-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-amine is sourced from PubChem (CID 103148925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).