4-(2,2-difluoroethoxy)-N-methyl-1-(1-methyltriazol-4-yl)butan-2-amine

C10H18F2N4O — CID 107051436

IUPAC4-(2,2-difluoroethoxy)-N-methyl-1-(1-methyltriazol-4-yl)butan-2-amine
SMILESCNC(CCOCC(F)F)Cc1cn(C)nn1
InChIInChI=1S/C10H18F2N4O/c1-13-8(3-4-17-7-10(11)12)5-9-6-16(2)15-14-9/h6,8,10,13H,3-5,7H2,1-2H3
InChIKeyDMLHPHJPWWUEDT-UHFFFAOYSA-N
MW248.28 g/mol
LogP0.62
Rot. Bonds8

About 4-(2,2-difluoroethoxy)-N-methyl-1-(1-methyltriazol-4-yl)butan-2-amine

4-(2,2-difluoroethoxy)-N-methyl-1-(1-methyltriazol-4-yl)butan-2-amine (PubChem CID 107051436) has the molecular formula C10H18F2N4O and a molecular weight of 248.28 g/mol. Its IUPAC name is 4-(2,2-difluoroethoxy)-N-methyl-1-(1-methyltriazol-4-yl)butan-2-amine.

Molecular Properties

Compound Name4-(2,2-difluoroethoxy)-N-methyl-1-(1-methyltriazol-4-yl)butan-2-amine
PubChem CID107051436
Molecular FormulaC10H18F2N4O
Molecular Weight248.28 g/mol
Exact Mass248.14
IUPAC Name4-(2,2-difluoroethoxy)-N-methyl-1-(1-methyltriazol-4-yl)butan-2-amine
SMILESCNC(CCOCC(F)F)Cc1cn(C)nn1
InChIInChI=1S/C10H18F2N4O/c1-13-8(3-4-17-7-10(11)12)5-9-6-16(2)15-14-9/h6,8,10,13H,3-5,7H2,1-2H3
InChIKeyDMLHPHJPWWUEDT-UHFFFAOYSA-N
XLogP0.62
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 50.62
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-methyl-1-(1-methyltriazol-4-yl)-3-propoxypropan-2-amine
CID 107048866
5-ethoxy-N-methyl-1-(1-methyltriazol-4-yl)pentan-2-amine
CID 107063863
5-methoxy-N-methyl-1-(1-methyltriazol-4-yl)hexan-2-amine
CID 107064246
N-methyl-1-(1-methyltriazol-4-yl)-3-propan-2-yloxypropan-2-amine
CID 107064582
[1-(1-methyltriazol-4-yl)-4-propoxybutan-2-yl]hydrazine
CID 107066668
[1-(1-methyltriazol-4-yl)-4-(2,2,2-trifluoroethoxy)butan-2-yl]hydrazine
CID 107066481
4,4,4-trifluoro-N-methyl-1-(1-methyltriazol-4-yl)butan-2-amine
CID 107048753
4-(4-methoxyphenyl)-N-methyl-1-(1-methyltriazol-4-yl)butan-2-amine
CID 107063943
4-(2-methoxyethoxy)-1-(1-methyltriazol-4-yl)-N-propylbutan-2-amine
CID 107051391
1,1,1-trifluoro-N-methyl-3-(1-methyltriazol-4-yl)propan-2-amine
CID 107064626
1-(2-methoxyphenyl)-N-methyl-3-(1-methyltriazol-4-yl)propan-2-amine
CID 107048713
1-(3-fluorophenyl)-N-methyl-3-(1-methyltriazol-4-yl)propan-2-amine
CID 107048702

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoroethoxy)-N-methyl-1-(1-methyltriazol-4-yl)butan-2-amine?
The IUPAC name of 4-(2,2-difluoroethoxy)-N-methyl-1-(1-methyltriazol-4-yl)butan-2-amine (CID 107051436) is 4-(2,2-difluoroethoxy)-N-methyl-1-(1-methyltriazol-4-yl)butan-2-amine.
What is the SMILES notation for 4-(2,2-difluoroethoxy)-N-methyl-1-(1-methyltriazol-4-yl)butan-2-amine?
The canonical SMILES for 4-(2,2-difluoroethoxy)-N-methyl-1-(1-methyltriazol-4-yl)butan-2-amine is CNC(CCOCC(F)F)Cc1cn(C)nn1.
What is the InChIKey of 4-(2,2-difluoroethoxy)-N-methyl-1-(1-methyltriazol-4-yl)butan-2-amine?
The InChIKey is DMLHPHJPWWUEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F2N4O/c1-13-8(3-4-17-7-10(11)12)5-9-6-16(2)15-14-9/h6,8,10,13H,3-5,7H2,1-2H3.
What are the key properties of 4-(2,2-difluoroethoxy)-N-methyl-1-(1-methyltriazol-4-yl)butan-2-amine?
4-(2,2-difluoroethoxy)-N-methyl-1-(1-methyltriazol-4-yl)butan-2-amine has a molecular weight of 248.28 g/mol, XLogP of 0.62, 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)-N-methyl-1-(1-methyltriazol-4-yl)butan-2-amine is sourced from PubChem (CID 107051436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).