N-[1-(3,5-difluorophenyl)ethyl]-3-methylsulfinylbutan-1-amine

C13H19F2NOS — CID 115894604

IUPACN-[1-(3,5-difluorophenyl)ethyl]-3-methylsulfinylbutan-1-amine
SMILESCC(NCCC(C)S(C)=O)c1cc(F)cc(F)c1
InChIInChI=1S/C13H19F2NOS/c1-9(18(3)17)4-5-16-10(2)11-6-12(14)8-13(15)7-11/h6-10,16H,4-5H2,1-3H3
InChIKeyWFIGZBJFQRJOAI-UHFFFAOYSA-N
MW275.36 g/mol
LogP2.77
Rot. Bonds6

About N-[1-(3,5-difluorophenyl)ethyl]-3-methylsulfinylbutan-1-amine

N-[1-(3,5-difluorophenyl)ethyl]-3-methylsulfinylbutan-1-amine (PubChem CID 115894604) has the molecular formula C13H19F2NOS and a molecular weight of 275.36 g/mol. Its IUPAC name is N-[1-(3,5-difluorophenyl)ethyl]-3-methylsulfinylbutan-1-amine.

Molecular Properties

Compound NameN-[1-(3,5-difluorophenyl)ethyl]-3-methylsulfinylbutan-1-amine
PubChem CID115894604
Molecular FormulaC13H19F2NOS
Molecular Weight275.36 g/mol
Exact Mass275.12
IUPAC NameN-[1-(3,5-difluorophenyl)ethyl]-3-methylsulfinylbutan-1-amine
SMILESCC(NCCC(C)S(C)=O)c1cc(F)cc(F)c1
InChIInChI=1S/C13H19F2NOS/c1-9(18(3)17)4-5-16-10(2)11-6-12(14)8-13(15)7-11/h6-10,16H,4-5H2,1-3H3
InChIKeyWFIGZBJFQRJOAI-UHFFFAOYSA-N
XLogP2.77
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.36
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-N-[(1S)-1-(3-fluorophenyl)ethyl]-3-[(S)-methylsulfinyl]butan-1-amine
CID 97103906
N-[1-(3-fluoro-4-methylphenyl)ethyl]-3-methylsulfinylbutan-1-amine
CID 113348963
N-[1-(3-bromophenyl)ethyl]-3-methylsulfinylbutan-1-amine
CID 113348948
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-methylsulfinylbutan-1-amine
CID 115894463
(3R)-N-[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]-3-[(S)-methylsulfinyl]butan-1-amine
CID 99577329
N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-3-methylsulfinylbutan-1-amine
CID 115894601
N-[3-[1-(3-methylsulfinylbutylamino)ethyl]phenyl]acetamide
CID 115894505
N-[1-(2,5-dichlorothiophen-3-yl)ethyl]-3-methylsulfinylbutan-1-amine
CID 113348956
3-[1-(3,5-difluorophenyl)ethylamino]-N-propan-2-ylpropanamide
CID 112700113
1-(3-fluorophenyl)-2-(3-methylsulfinylbutylamino)ethanol
CID 113490452
3-methylsulfinyl-N-[1-(5-methylthiophen-2-yl)ethyl]butan-1-amine
CID 84595589
N-[1-(1-methylimidazol-2-yl)ethyl]-3-methylsulfinylbutan-1-amine
CID 115901512

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-difluorophenyl)ethyl]-3-methylsulfinylbutan-1-amine?
The IUPAC name of N-[1-(3,5-difluorophenyl)ethyl]-3-methylsulfinylbutan-1-amine (CID 115894604) is N-[1-(3,5-difluorophenyl)ethyl]-3-methylsulfinylbutan-1-amine.
What is the SMILES notation for N-[1-(3,5-difluorophenyl)ethyl]-3-methylsulfinylbutan-1-amine?
The canonical SMILES for N-[1-(3,5-difluorophenyl)ethyl]-3-methylsulfinylbutan-1-amine is CC(NCCC(C)S(C)=O)c1cc(F)cc(F)c1.
What is the InChIKey of N-[1-(3,5-difluorophenyl)ethyl]-3-methylsulfinylbutan-1-amine?
The InChIKey is WFIGZBJFQRJOAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2NOS/c1-9(18(3)17)4-5-16-10(2)11-6-12(14)8-13(15)7-11/h6-10,16H,4-5H2,1-3H3.
What are the key properties of N-[1-(3,5-difluorophenyl)ethyl]-3-methylsulfinylbutan-1-amine?
N-[1-(3,5-difluorophenyl)ethyl]-3-methylsulfinylbutan-1-amine has a molecular weight of 275.36 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,5-difluorophenyl)ethyl]-3-methylsulfinylbutan-1-amine is sourced from PubChem (CID 115894604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).