3-amino-1-[3-(2-ethyl-5,5-difluorohexyl)sulfanylphenyl]propan-1-one

C17H25F2NOS — CID 143954818

IUPAC3-amino-1-[3-(2-ethyl-5,5-difluorohexyl)sulfanylphenyl]propan-1-one
SMILESCCC(CCC(C)(F)F)CSc1cccc(C(=O)CCN)c1
InChIInChI=1S/C17H25F2NOS/c1-3-13(7-9-17(2,18)19)12-22-15-6-4-5-14(11-15)16(21)8-10-20/h4-6,11,13H,3,7-10,12,20H2,1-2H3
InChIKeyVZMJZTWVCBWARU-UHFFFAOYSA-N
MW329.46 g/mol
LogP4.77
Rot. Bonds10

About 3-amino-1-[3-(2-ethyl-5,5-difluorohexyl)sulfanylphenyl]propan-1-one

3-amino-1-[3-(2-ethyl-5,5-difluorohexyl)sulfanylphenyl]propan-1-one (PubChem CID 143954818) has the molecular formula C17H25F2NOS and a molecular weight of 329.46 g/mol. Its IUPAC name is 3-amino-1-[3-(2-ethyl-5,5-difluorohexyl)sulfanylphenyl]propan-1-one.

Molecular Properties

Compound Name3-amino-1-[3-(2-ethyl-5,5-difluorohexyl)sulfanylphenyl]propan-1-one
PubChem CID143954818
Molecular FormulaC17H25F2NOS
Molecular Weight329.46 g/mol
Exact Mass329.16
IUPAC Name3-amino-1-[3-(2-ethyl-5,5-difluorohexyl)sulfanylphenyl]propan-1-one
SMILESCCC(CCC(C)(F)F)CSc1cccc(C(=O)CCN)c1
InChIInChI=1S/C17H25F2NOS/c1-3-13(7-9-17(2,18)19)12-22-15-6-4-5-14(11-15)16(21)8-10-20/h4-6,11,13H,3,7-10,12,20H2,1-2H3
InChIKeyVZMJZTWVCBWARU-UHFFFAOYSA-N
XLogP4.77
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.46
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-Amino-1-(5-fluoro-2-methylsulfanylphenyl)ethanone
CID 22462181
3-Amino-1-[3-[(4,4-difluorocyclohexyl)methylsulfanyl]phenyl]propan-1-one
CID 59280868
3-Amino-1-[3-[(4,4-difluorocyclohexyl)methylsulfonyl]phenyl]propan-1-one
CID 59280921
tert-butyl N-[3-[3-[(4,4-difluorocyclohexyl)methylsulfanyl]phenyl]-3-oxopropyl]carbamate
CID 67130462
1-[3-(4-Amino-2,4-difluorocyclohexa-1,5-dien-1-yl)sulfanylphenyl]ethanone
CID 70406627
N-[3-[3-(cyclohexylmethylsulfanyl)phenyl]-3-oxopropyl]-2,2,2-trifluoroacetamide
CID 89079258
(2-Fluoro-5-methylsulfanylphenyl)-piperidin-4-ylmethanone
CID 90038265
3-Amino-1-[3-[(4-fluoro-4-methylcyclohexyl)methylsulfanyl]phenyl]propan-1-one
CID 90727944
3-[3-[(4,4-Difluorocyclohexyl)methylsulfanyl]phenyl]-3-oxopropanenitrile
CID 90791706
4-(2-Aminocyclohexyl)-1-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]pentan-1-one
CID 123239254
3-Amino-1-[3-(6,6-difluoro-2-methyloctyl)sulfanylphenyl]propan-1-one
CID 143954741
2-Amino-1-[2-ethylsulfanyl-4-(trifluoromethyl)phenyl]ethanone
CID 147868071

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[3-(2-ethyl-5,5-difluorohexyl)sulfanylphenyl]propan-1-one?
The IUPAC name of 3-amino-1-[3-(2-ethyl-5,5-difluorohexyl)sulfanylphenyl]propan-1-one (CID 143954818) is 3-amino-1-[3-(2-ethyl-5,5-difluorohexyl)sulfanylphenyl]propan-1-one.
What is the SMILES notation for 3-amino-1-[3-(2-ethyl-5,5-difluorohexyl)sulfanylphenyl]propan-1-one?
The canonical SMILES for 3-amino-1-[3-(2-ethyl-5,5-difluorohexyl)sulfanylphenyl]propan-1-one is CCC(CCC(C)(F)F)CSc1cccc(C(=O)CCN)c1.
What is the InChIKey of 3-amino-1-[3-(2-ethyl-5,5-difluorohexyl)sulfanylphenyl]propan-1-one?
The InChIKey is VZMJZTWVCBWARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F2NOS/c1-3-13(7-9-17(2,18)19)12-22-15-6-4-5-14(11-15)16(21)8-10-20/h4-6,11,13H,3,7-10,12,20H2,1-2H3.
What are the key properties of 3-amino-1-[3-(2-ethyl-5,5-difluorohexyl)sulfanylphenyl]propan-1-one?
3-amino-1-[3-(2-ethyl-5,5-difluorohexyl)sulfanylphenyl]propan-1-one has a molecular weight of 329.46 g/mol, XLogP of 4.77, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[3-(2-ethyl-5,5-difluorohexyl)sulfanylphenyl]propan-1-one is sourced from PubChem (CID 143954818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).