N-[2-(3-fluorophenyl)sulfanyl-1-(oxan-3-yl)ethyl]propan-1-amine

C16H24FNOS — CID 107136495

IUPACN-[2-(3-fluorophenyl)sulfanyl-1-(oxan-3-yl)ethyl]propan-1-amine
SMILESCCCNC(CSc1cccc(F)c1)C1CCCOC1
InChIInChI=1S/C16H24FNOS/c1-2-8-18-16(13-5-4-9-19-11-13)12-20-15-7-3-6-14(17)10-15/h3,6-7,10,13,16,18H,2,4-5,8-9,11-12H2,1H3
InChIKeyWQGFUIWJKLJWTI-UHFFFAOYSA-N
MW297.44 g/mol
LogP3.71
Rot. Bonds7

About N-[2-(3-fluorophenyl)sulfanyl-1-(oxan-3-yl)ethyl]propan-1-amine

N-[2-(3-fluorophenyl)sulfanyl-1-(oxan-3-yl)ethyl]propan-1-amine (PubChem CID 107136495) has the molecular formula C16H24FNOS and a molecular weight of 297.44 g/mol. Its IUPAC name is N-[2-(3-fluorophenyl)sulfanyl-1-(oxan-3-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(3-fluorophenyl)sulfanyl-1-(oxan-3-yl)ethyl]propan-1-amine
PubChem CID107136495
Molecular FormulaC16H24FNOS
Molecular Weight297.44 g/mol
Exact Mass297.16
IUPAC NameN-[2-(3-fluorophenyl)sulfanyl-1-(oxan-3-yl)ethyl]propan-1-amine
SMILESCCCNC(CSc1cccc(F)c1)C1CCCOC1
InChIInChI=1S/C16H24FNOS/c1-2-8-18-16(13-5-4-9-19-11-13)12-20-15-7-3-6-14(17)10-15/h3,6-7,10,13,16,18H,2,4-5,8-9,11-12H2,1H3
InChIKeyWQGFUIWJKLJWTI-UHFFFAOYSA-N
XLogP3.71
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-ethyl-1-(2-fluorophenyl)sulfanyl-5-methoxy-5-methylhexan-2-amine
CID 103035762
N-[2-(2-fluorophenyl)sulfanylethyl]oxan-4-amine
CID 55180148
N-[2-(2-fluorophenyl)sulfanylethyl]-1-(oxolan-2-yl)ethanamine
CID 62583519
N-[2-(4-fluorophenyl)sulfanylethyl]-1-(oxolan-2-yl)ethanamine
CID 62583914
N-[1-[3-fluoro-4-(oxan-4-ylsulfanyl)phenyl]ethyl]propan-1-amine
CID 62996620
N-[1-[5-fluoro-2-(oxan-4-ylsulfanyl)phenyl]ethyl]propan-1-amine
CID 62996800
N-[1-[2-fluoro-6-(oxan-4-ylsulfanyl)phenyl]ethyl]propan-1-amine
CID 62997162
N-[2-(3,4-difluorophenyl)sulfanylethyl]oxan-4-amine
CID 63099016
N-[2-(2,4-difluorophenyl)sulfanylethyl]oxan-4-amine
CID 63099017
N-[2-(2,5-difluorophenyl)sulfanylethyl]oxan-4-amine
CID 63099352
N-[2-(4-fluorophenyl)sulfanylethyl]oxan-4-amine
CID 63100219
3-(2,4-difluorophenyl)sulfanyl-N-methyloxan-4-amine
CID 64613287

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-fluorophenyl)sulfanyl-1-(oxan-3-yl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(3-fluorophenyl)sulfanyl-1-(oxan-3-yl)ethyl]propan-1-amine (CID 107136495) is N-[2-(3-fluorophenyl)sulfanyl-1-(oxan-3-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(3-fluorophenyl)sulfanyl-1-(oxan-3-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(3-fluorophenyl)sulfanyl-1-(oxan-3-yl)ethyl]propan-1-amine is CCCNC(CSc1cccc(F)c1)C1CCCOC1.
What is the InChIKey of N-[2-(3-fluorophenyl)sulfanyl-1-(oxan-3-yl)ethyl]propan-1-amine?
The InChIKey is WQGFUIWJKLJWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FNOS/c1-2-8-18-16(13-5-4-9-19-11-13)12-20-15-7-3-6-14(17)10-15/h3,6-7,10,13,16,18H,2,4-5,8-9,11-12H2,1H3.
What are the key properties of N-[2-(3-fluorophenyl)sulfanyl-1-(oxan-3-yl)ethyl]propan-1-amine?
N-[2-(3-fluorophenyl)sulfanyl-1-(oxan-3-yl)ethyl]propan-1-amine has a molecular weight of 297.44 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-fluorophenyl)sulfanyl-1-(oxan-3-yl)ethyl]propan-1-amine is sourced from PubChem (CID 107136495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).