4-(2,2-difluoroethoxy)-1-(5-ethylthiophen-2-yl)-N-methylbutan-2-amine

C13H21F2NOS — CID 103149430

IUPAC4-(2,2-difluoroethoxy)-1-(5-ethylthiophen-2-yl)-N-methylbutan-2-amine
SMILESCCc1ccc(CC(CCOCC(F)F)NC)s1
InChIInChI=1S/C13H21F2NOS/c1-3-11-4-5-12(18-11)8-10(16-2)6-7-17-9-13(14)15/h4-5,10,13,16H,3,6-9H2,1-2H3
InChIKeyAILLZCVMGJYUMI-UHFFFAOYSA-N
MW277.38 g/mol
LogP3.11
Rot. Bonds9

About 4-(2,2-difluoroethoxy)-1-(5-ethylthiophen-2-yl)-N-methylbutan-2-amine

4-(2,2-difluoroethoxy)-1-(5-ethylthiophen-2-yl)-N-methylbutan-2-amine (PubChem CID 103149430) has the molecular formula C13H21F2NOS and a molecular weight of 277.38 g/mol. Its IUPAC name is 4-(2,2-difluoroethoxy)-1-(5-ethylthiophen-2-yl)-N-methylbutan-2-amine.

Molecular Properties

Compound Name4-(2,2-difluoroethoxy)-1-(5-ethylthiophen-2-yl)-N-methylbutan-2-amine
PubChem CID103149430
Molecular FormulaC13H21F2NOS
Molecular Weight277.38 g/mol
Exact Mass277.13
IUPAC Name4-(2,2-difluoroethoxy)-1-(5-ethylthiophen-2-yl)-N-methylbutan-2-amine
SMILESCCc1ccc(CC(CCOCC(F)F)NC)s1
InChIInChI=1S/C13H21F2NOS/c1-3-11-4-5-12(18-11)8-10(16-2)6-7-17-9-13(14)15/h4-5,10,13,16H,3,6-9H2,1-2H3
InChIKeyAILLZCVMGJYUMI-UHFFFAOYSA-N
XLogP3.11
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.38
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[1-(5-ethylthiophen-2-yl)-4-propoxybutan-2-yl]hydrazine
CID 105296397
3-(2,2-difluoroethoxy)-N-ethyl-1-(5-ethylthiophen-2-yl)propan-1-amine
CID 103207287
4-(2,2-difluoroethoxy)-1-(2,5-difluorophenyl)-N-methylbutan-2-amine
CID 103149150
1-(2,4-dichlorophenyl)-4-(2,2-difluoroethoxy)-N-methylbutan-2-amine
CID 103149314
N-ethyl-1-(5-ethylthiophen-2-yl)-3-propoxypropan-2-amine
CID 55094003
1-(2-chloro-4-fluorophenyl)-4-(2,2-difluoroethoxy)-N-methylbutan-2-amine
CID 103149153
N-ethyl-1-(5-ethylthiophen-2-yl)-4-methoxybutan-2-amine
CID 62602949
N-ethyl-1-(5-ethylthiophen-2-yl)-3-methoxypropan-2-amine
CID 62604111
4-(2,2-difluoroethoxy)-1-(3-fluoro-4-methoxyphenyl)-N-methylbutan-2-amine
CID 103149423
1-(3-bromo-2,6-difluorophenyl)-4-(2,2-difluoroethoxy)-N-methylbutan-2-amine
CID 106268855
3-ethoxy-1-(5-ethylthiophen-2-yl)-N-methylbutan-2-amine
CID 64539860
1-(5-chlorothiophen-2-yl)-N-methyl-3-propoxypropan-2-amine
CID 62604517

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoroethoxy)-1-(5-ethylthiophen-2-yl)-N-methylbutan-2-amine?
The IUPAC name of 4-(2,2-difluoroethoxy)-1-(5-ethylthiophen-2-yl)-N-methylbutan-2-amine (CID 103149430) is 4-(2,2-difluoroethoxy)-1-(5-ethylthiophen-2-yl)-N-methylbutan-2-amine.
What is the SMILES notation for 4-(2,2-difluoroethoxy)-1-(5-ethylthiophen-2-yl)-N-methylbutan-2-amine?
The canonical SMILES for 4-(2,2-difluoroethoxy)-1-(5-ethylthiophen-2-yl)-N-methylbutan-2-amine is CCc1ccc(CC(CCOCC(F)F)NC)s1.
What is the InChIKey of 4-(2,2-difluoroethoxy)-1-(5-ethylthiophen-2-yl)-N-methylbutan-2-amine?
The InChIKey is AILLZCVMGJYUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F2NOS/c1-3-11-4-5-12(18-11)8-10(16-2)6-7-17-9-13(14)15/h4-5,10,13,16H,3,6-9H2,1-2H3.
What are the key properties of 4-(2,2-difluoroethoxy)-1-(5-ethylthiophen-2-yl)-N-methylbutan-2-amine?
4-(2,2-difluoroethoxy)-1-(5-ethylthiophen-2-yl)-N-methylbutan-2-amine has a molecular weight of 277.38 g/mol, XLogP of 3.11, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoroethoxy)-1-(5-ethylthiophen-2-yl)-N-methylbutan-2-amine is sourced from PubChem (CID 103149430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).