2-(3,4-difluorophenyl)-N-[1-(4-methylsulfinylphenyl)ethyl]propan-1-amine

C18H21F2NOS — CID 84588842

IUPAC2-(3,4-difluorophenyl)-N-[1-(4-methylsulfinylphenyl)ethyl]propan-1-amine
SMILESCC(CNC(C)c1ccc(S(C)=O)cc1)c1ccc(F)c(F)c1
InChIInChI=1S/C18H21F2NOS/c1-12(15-6-9-17(19)18(20)10-15)11-21-13(2)14-4-7-16(8-5-14)23(3)22/h4-10,12-13,21H,11H2,1-3H3
InChIKeyYTTXEOOTKXWBBQ-UHFFFAOYSA-N
MW337.44 g/mol
LogP4.16
Rot. Bonds6

About 2-(3,4-difluorophenyl)-N-[1-(4-methylsulfinylphenyl)ethyl]propan-1-amine

2-(3,4-difluorophenyl)-N-[1-(4-methylsulfinylphenyl)ethyl]propan-1-amine (PubChem CID 84588842) has the molecular formula C18H21F2NOS and a molecular weight of 337.44 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-N-[1-(4-methylsulfinylphenyl)ethyl]propan-1-amine.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)-N-[1-(4-methylsulfinylphenyl)ethyl]propan-1-amine
PubChem CID84588842
Molecular FormulaC18H21F2NOS
Molecular Weight337.44 g/mol
Exact Mass337.13
IUPAC Name2-(3,4-difluorophenyl)-N-[1-(4-methylsulfinylphenyl)ethyl]propan-1-amine
SMILESCC(CNC(C)c1ccc(S(C)=O)cc1)c1ccc(F)c(F)c1
InChIInChI=1S/C18H21F2NOS/c1-12(15-6-9-17(19)18(20)10-15)11-21-13(2)14-4-7-16(8-5-14)23(3)22/h4-10,12-13,21H,11H2,1-3H3
InChIKeyYTTXEOOTKXWBBQ-UHFFFAOYSA-N
XLogP4.16
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-fluoro-4-[[[(1S)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]amino]methyl]benzonitrile
CID 97231659
(1S)-N-methyl-1-[4-[(S)-methylsulfinyl]phenyl]ethanamine
CID 95757276
1-(3,4-difluorophenyl)-N-[(4-fluoro-3-methylphenyl)methyl]ethanamine
CID 62121099
N-[1-(3,4-difluorophenyl)ethyl]methanesulfonamide
CID 47121816
(1S)-1-(3-methoxyphenyl)-2-[[(1S)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]amino]ethanol
CID 98851139
1-[1-(3,4-difluorophenyl)ethylamino]-3-ethylpentan-2-ol
CID 103716969
2-[1-(3,4-difluorophenyl)ethylamino]-N-propan-2-ylacetamide
CID 43398099
2-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]acetamide
CID 8637979
4-(1-bromopropan-2-yl)-1,2-difluorobenzene
CID 66469255
4-(3,4-difluorophenyl)-N-ethylpentan-2-amine
CID 64719429
N-[1-(3,4-difluorophenyl)ethyl]-2,3,4-trifluorobenzenesulfonamide
CID 78686890
2-methylsulfanyl-N-[(1S)-1-[4-[(R)-methylsulfinyl]phenyl]ethyl]acetamide
CID 97088501

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)-N-[1-(4-methylsulfinylphenyl)ethyl]propan-1-amine?
The IUPAC name of 2-(3,4-difluorophenyl)-N-[1-(4-methylsulfinylphenyl)ethyl]propan-1-amine (CID 84588842) is 2-(3,4-difluorophenyl)-N-[1-(4-methylsulfinylphenyl)ethyl]propan-1-amine.
What is the SMILES notation for 2-(3,4-difluorophenyl)-N-[1-(4-methylsulfinylphenyl)ethyl]propan-1-amine?
The canonical SMILES for 2-(3,4-difluorophenyl)-N-[1-(4-methylsulfinylphenyl)ethyl]propan-1-amine is CC(CNC(C)c1ccc(S(C)=O)cc1)c1ccc(F)c(F)c1.
What is the InChIKey of 2-(3,4-difluorophenyl)-N-[1-(4-methylsulfinylphenyl)ethyl]propan-1-amine?
The InChIKey is YTTXEOOTKXWBBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2NOS/c1-12(15-6-9-17(19)18(20)10-15)11-21-13(2)14-4-7-16(8-5-14)23(3)22/h4-10,12-13,21H,11H2,1-3H3.
What are the key properties of 2-(3,4-difluorophenyl)-N-[1-(4-methylsulfinylphenyl)ethyl]propan-1-amine?
2-(3,4-difluorophenyl)-N-[1-(4-methylsulfinylphenyl)ethyl]propan-1-amine has a molecular weight of 337.44 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)-N-[1-(4-methylsulfinylphenyl)ethyl]propan-1-amine is sourced from PubChem (CID 84588842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).