3-(2,2-difluoroethoxy)-1-(3,5-dimethylthiophen-2-yl)propan-1-amine

C11H17F2NOS — CID 103207808

IUPAC3-(2,2-difluoroethoxy)-1-(3,5-dimethylthiophen-2-yl)propan-1-amine
SMILESCc1cc(C)c(C(N)CCOCC(F)F)s1
InChIInChI=1S/C11H17F2NOS/c1-7-5-8(2)16-11(7)9(14)3-4-15-6-10(12)13/h5,9-10H,3-4,6,14H2,1-2H3
InChIKeyAXKKRFUQEGAUBP-UHFFFAOYSA-N
MW249.33 g/mol
LogP3.04
Rot. Bonds6

About 3-(2,2-difluoroethoxy)-1-(3,5-dimethylthiophen-2-yl)propan-1-amine

3-(2,2-difluoroethoxy)-1-(3,5-dimethylthiophen-2-yl)propan-1-amine (PubChem CID 103207808) has the molecular formula C11H17F2NOS and a molecular weight of 249.33 g/mol. Its IUPAC name is 3-(2,2-difluoroethoxy)-1-(3,5-dimethylthiophen-2-yl)propan-1-amine.

Molecular Properties

Compound Name3-(2,2-difluoroethoxy)-1-(3,5-dimethylthiophen-2-yl)propan-1-amine
PubChem CID103207808
Molecular FormulaC11H17F2NOS
Molecular Weight249.33 g/mol
Exact Mass249.10
IUPAC Name3-(2,2-difluoroethoxy)-1-(3,5-dimethylthiophen-2-yl)propan-1-amine
SMILESCc1cc(C)c(C(N)CCOCC(F)F)s1
InChIInChI=1S/C11H17F2NOS/c1-7-5-8(2)16-11(7)9(14)3-4-15-6-10(12)13/h5,9-10H,3-4,6,14H2,1-2H3
InChIKeyAXKKRFUQEGAUBP-UHFFFAOYSA-N
XLogP3.04
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 53.04
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 3-(2,2-difluoroethoxy)-1-(3,5-dimethylthiophen-2-yl)propan-1-amine?
The IUPAC name of 3-(2,2-difluoroethoxy)-1-(3,5-dimethylthiophen-2-yl)propan-1-amine (CID 103207808) is 3-(2,2-difluoroethoxy)-1-(3,5-dimethylthiophen-2-yl)propan-1-amine.
What is the SMILES notation for 3-(2,2-difluoroethoxy)-1-(3,5-dimethylthiophen-2-yl)propan-1-amine?
The canonical SMILES for 3-(2,2-difluoroethoxy)-1-(3,5-dimethylthiophen-2-yl)propan-1-amine is Cc1cc(C)c(C(N)CCOCC(F)F)s1.
What is the InChIKey of 3-(2,2-difluoroethoxy)-1-(3,5-dimethylthiophen-2-yl)propan-1-amine?
The InChIKey is AXKKRFUQEGAUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F2NOS/c1-7-5-8(2)16-11(7)9(14)3-4-15-6-10(12)13/h5,9-10H,3-4,6,14H2,1-2H3.
What are the key properties of 3-(2,2-difluoroethoxy)-1-(3,5-dimethylthiophen-2-yl)propan-1-amine?
3-(2,2-difluoroethoxy)-1-(3,5-dimethylthiophen-2-yl)propan-1-amine has a molecular weight of 249.33 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethoxy)-1-(3,5-dimethylthiophen-2-yl)propan-1-amine is sourced from PubChem (CID 103207808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).