N-[1-[3-fluoro-4-(oxan-4-ylsulfanyl)phenyl]ethyl]propan-1-amine

C16H24FNOS — CID 62996620

IUPACN-[1-[3-fluoro-4-(oxan-4-ylsulfanyl)phenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1ccc(SC2CCOCC2)c(F)c1
InChIInChI=1S/C16H24FNOS/c1-3-8-18-12(2)13-4-5-16(15(17)11-13)20-14-6-9-19-10-7-14/h4-5,11-12,14,18H,3,6-10H2,1-2H3
InChIKeyIDDNGDXRDHRIIF-UHFFFAOYSA-N
MW297.44 g/mol
LogP4.16
Rot. Bonds6

About N-[1-[3-fluoro-4-(oxan-4-ylsulfanyl)phenyl]ethyl]propan-1-amine

N-[1-[3-fluoro-4-(oxan-4-ylsulfanyl)phenyl]ethyl]propan-1-amine (PubChem CID 62996620) has the molecular formula C16H24FNOS and a molecular weight of 297.44 g/mol. Its IUPAC name is N-[1-[3-fluoro-4-(oxan-4-ylsulfanyl)phenyl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-[3-fluoro-4-(oxan-4-ylsulfanyl)phenyl]ethyl]propan-1-amine
PubChem CID62996620
Molecular FormulaC16H24FNOS
Molecular Weight297.44 g/mol
Exact Mass297.16
IUPAC NameN-[1-[3-fluoro-4-(oxan-4-ylsulfanyl)phenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1ccc(SC2CCOCC2)c(F)c1
InChIInChI=1S/C16H24FNOS/c1-3-8-18-12(2)13-4-5-16(15(17)11-13)20-14-6-9-19-10-7-14/h4-5,11-12,14,18H,3,6-10H2,1-2H3
InChIKeyIDDNGDXRDHRIIF-UHFFFAOYSA-N
XLogP4.16
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-fluorophenyl)-N-[(4-methylsulfanylphenyl)methyl]oxan-4-amine
CID 56783667
4-[[1-[4-(difluoromethylsulfanyl)phenyl]ethylamino]methyl]-N,N-dimethyloxan-4-amine
CID 75428167
N,N-dimethyl-4-[[1-(4-methylsulfonylphenyl)ethylamino]methyl]oxan-4-amine
CID 75428168
1-{4-[(2-Methoxyethyl)sulfanyl]phenyl}ethan-1-amine hydrochloride
CID 50988599
(2-Methoxy-1-methyl-ethyl)-(4-methylsulfanyl-benzyl)-amine
CID 3126332
2-(4-fluorophenyl)sulfanyl-N-(1-phenylethyl)acetamide
CID 2943467
(1R)-N-[(3-ethoxycyclobutyl)methyl]-1-(3-fluoro-4-methylsulfonylphenyl)ethanamine
CID 124882685
N-[[4-[(3-fluorophenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 104187867
1-Fluoro-3-[4-(oxan-4-ylmethylsulfanyl)phenyl]propan-2-amine
CID 129313548
N-[1-(4-fluorophenyl)-2-phenylsulfanylethyl]acetamide
CID 141414602
N-[2-(2-fluorophenyl)sulfanyl-1-phenylethyl]acetamide
CID 141414604
2-[(5-Fluorothiolan-2-yl)methoxy]-6-(4-methylsulfonylphenyl)piperidine
CID 156169670

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-fluoro-4-(oxan-4-ylsulfanyl)phenyl]ethyl]propan-1-amine?
The IUPAC name of N-[1-[3-fluoro-4-(oxan-4-ylsulfanyl)phenyl]ethyl]propan-1-amine (CID 62996620) is N-[1-[3-fluoro-4-(oxan-4-ylsulfanyl)phenyl]ethyl]propan-1-amine.
What is the SMILES notation for N-[1-[3-fluoro-4-(oxan-4-ylsulfanyl)phenyl]ethyl]propan-1-amine?
The canonical SMILES for N-[1-[3-fluoro-4-(oxan-4-ylsulfanyl)phenyl]ethyl]propan-1-amine is CCCNC(C)c1ccc(SC2CCOCC2)c(F)c1.
What is the InChIKey of N-[1-[3-fluoro-4-(oxan-4-ylsulfanyl)phenyl]ethyl]propan-1-amine?
The InChIKey is IDDNGDXRDHRIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FNOS/c1-3-8-18-12(2)13-4-5-16(15(17)11-13)20-14-6-9-19-10-7-14/h4-5,11-12,14,18H,3,6-10H2,1-2H3.
What are the key properties of N-[1-[3-fluoro-4-(oxan-4-ylsulfanyl)phenyl]ethyl]propan-1-amine?
N-[1-[3-fluoro-4-(oxan-4-ylsulfanyl)phenyl]ethyl]propan-1-amine has a molecular weight of 297.44 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-fluoro-4-(oxan-4-ylsulfanyl)phenyl]ethyl]propan-1-amine is sourced from PubChem (CID 62996620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).