1-(5-chlorothiophen-2-yl)-4-(2,2-difluoroethoxy)-N-ethylbutan-2-amine

C12H18ClF2NOS — CID 103149619

IUPAC1-(5-chlorothiophen-2-yl)-4-(2,2-difluoroethoxy)-N-ethylbutan-2-amine
SMILESCCNC(CCOCC(F)F)Cc1ccc(Cl)s1
InChIInChI=1S/C12H18ClF2NOS/c1-2-16-9(5-6-17-8-12(14)15)7-10-3-4-11(13)18-10/h3-4,9,12,16H,2,5-8H2,1H3
InChIKeyRTPFPWHIEORRSI-UHFFFAOYSA-N
MW297.80 g/mol
LogP3.59
Rot. Bonds9

About 1-(5-chlorothiophen-2-yl)-4-(2,2-difluoroethoxy)-N-ethylbutan-2-amine

1-(5-chlorothiophen-2-yl)-4-(2,2-difluoroethoxy)-N-ethylbutan-2-amine (PubChem CID 103149619) has the molecular formula C12H18ClF2NOS and a molecular weight of 297.80 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)-4-(2,2-difluoroethoxy)-N-ethylbutan-2-amine.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)-4-(2,2-difluoroethoxy)-N-ethylbutan-2-amine
PubChem CID103149619
Molecular FormulaC12H18ClF2NOS
Molecular Weight297.80 g/mol
Exact Mass297.08
IUPAC Name1-(5-chlorothiophen-2-yl)-4-(2,2-difluoroethoxy)-N-ethylbutan-2-amine
SMILESCCNC(CCOCC(F)F)Cc1ccc(Cl)s1
InChIInChI=1S/C12H18ClF2NOS/c1-2-16-9(5-6-17-8-12(14)15)7-10-3-4-11(13)18-10/h3-4,9,12,16H,2,5-8H2,1H3
InChIKeyRTPFPWHIEORRSI-UHFFFAOYSA-N
XLogP3.59
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.80
LogP ≤ 53.59
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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Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)-4-(2,2-difluoroethoxy)-N-ethylbutan-2-amine?
The IUPAC name of 1-(5-chlorothiophen-2-yl)-4-(2,2-difluoroethoxy)-N-ethylbutan-2-amine (CID 103149619) is 1-(5-chlorothiophen-2-yl)-4-(2,2-difluoroethoxy)-N-ethylbutan-2-amine.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)-4-(2,2-difluoroethoxy)-N-ethylbutan-2-amine?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)-4-(2,2-difluoroethoxy)-N-ethylbutan-2-amine is CCNC(CCOCC(F)F)Cc1ccc(Cl)s1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)-4-(2,2-difluoroethoxy)-N-ethylbutan-2-amine?
The InChIKey is RTPFPWHIEORRSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClF2NOS/c1-2-16-9(5-6-17-8-12(14)15)7-10-3-4-11(13)18-10/h3-4,9,12,16H,2,5-8H2,1H3.
What are the key properties of 1-(5-chlorothiophen-2-yl)-4-(2,2-difluoroethoxy)-N-ethylbutan-2-amine?
1-(5-chlorothiophen-2-yl)-4-(2,2-difluoroethoxy)-N-ethylbutan-2-amine has a molecular weight of 297.80 g/mol, XLogP of 3.59, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)-4-(2,2-difluoroethoxy)-N-ethylbutan-2-amine is sourced from PubChem (CID 103149619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).