N-[3-[3-(tert-butylamino)-2,2-difluoropropoxy]-2-fluoropropyl]-2-(methylsulfanylmethoxy)acetamide

C14H27F3N2O3S — CID 138467262

IUPACN-[3-[3-(tert-butylamino)-2,2-difluoropropoxy]-2-fluoropropyl]-2-(methylsulfanylmethoxy)acetamide
SMILESCSCOCC(=O)NCC(F)COCC(F)(F)CNC(C)(C)C
InChIInChI=1S/C14H27F3N2O3S/c1-13(2,3)19-8-14(16,17)9-21-6-11(15)5-18-12(20)7-22-10-23-4/h11,19H,5-10H2,1-4H3,(H,18,20)
InChIKeyOINOAGZJUSWROL-UHFFFAOYSA-N
MW360.44 g/mol
LogP1.82
Rot. Bonds12

About N-[3-[3-(tert-butylamino)-2,2-difluoropropoxy]-2-fluoropropyl]-2-(methylsulfanylmethoxy)acetamide

N-[3-[3-(tert-butylamino)-2,2-difluoropropoxy]-2-fluoropropyl]-2-(methylsulfanylmethoxy)acetamide (PubChem CID 138467262) has the molecular formula C14H27F3N2O3S and a molecular weight of 360.44 g/mol. Its IUPAC name is N-[3-[3-(tert-butylamino)-2,2-difluoropropoxy]-2-fluoropropyl]-2-(methylsulfanylmethoxy)acetamide.

Molecular Properties

Compound NameN-[3-[3-(tert-butylamino)-2,2-difluoropropoxy]-2-fluoropropyl]-2-(methylsulfanylmethoxy)acetamide
PubChem CID138467262
Molecular FormulaC14H27F3N2O3S
Molecular Weight360.44 g/mol
Exact Mass360.17
IUPAC NameN-[3-[3-(tert-butylamino)-2,2-difluoropropoxy]-2-fluoropropyl]-2-(methylsulfanylmethoxy)acetamide
SMILESCSCOCC(=O)NCC(F)COCC(F)(F)CNC(C)(C)C
InChIInChI=1S/C14H27F3N2O3S/c1-13(2,3)19-8-14(16,17)9-21-6-11(15)5-18-12(20)7-22-10-23-4/h11,19H,5-10H2,1-4H3,(H,18,20)
InChIKeyOINOAGZJUSWROL-UHFFFAOYSA-N
XLogP1.82
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(tert-butylamino)-2,2-difluoropropoxy]-2-fluoropropyl]-2-(methylsulfanylmethoxy)acetamide?
The IUPAC name of N-[3-[3-(tert-butylamino)-2,2-difluoropropoxy]-2-fluoropropyl]-2-(methylsulfanylmethoxy)acetamide (CID 138467262) is N-[3-[3-(tert-butylamino)-2,2-difluoropropoxy]-2-fluoropropyl]-2-(methylsulfanylmethoxy)acetamide.
What is the SMILES notation for N-[3-[3-(tert-butylamino)-2,2-difluoropropoxy]-2-fluoropropyl]-2-(methylsulfanylmethoxy)acetamide?
The canonical SMILES for N-[3-[3-(tert-butylamino)-2,2-difluoropropoxy]-2-fluoropropyl]-2-(methylsulfanylmethoxy)acetamide is CSCOCC(=O)NCC(F)COCC(F)(F)CNC(C)(C)C.
What is the InChIKey of N-[3-[3-(tert-butylamino)-2,2-difluoropropoxy]-2-fluoropropyl]-2-(methylsulfanylmethoxy)acetamide?
The InChIKey is OINOAGZJUSWROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27F3N2O3S/c1-13(2,3)19-8-14(16,17)9-21-6-11(15)5-18-12(20)7-22-10-23-4/h11,19H,5-10H2,1-4H3,(H,18,20).
What are the key properties of N-[3-[3-(tert-butylamino)-2,2-difluoropropoxy]-2-fluoropropyl]-2-(methylsulfanylmethoxy)acetamide?
N-[3-[3-(tert-butylamino)-2,2-difluoropropoxy]-2-fluoropropyl]-2-(methylsulfanylmethoxy)acetamide has a molecular weight of 360.44 g/mol, XLogP of 1.82, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(tert-butylamino)-2,2-difluoropropoxy]-2-fluoropropyl]-2-(methylsulfanylmethoxy)acetamide is sourced from PubChem (CID 138467262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).