N-[1-[5-fluoro-2-(oxan-4-ylsulfanyl)phenyl]ethyl]propan-1-amine

C16H24FNOS — CID 62996800

IUPACN-[1-[5-fluoro-2-(oxan-4-ylsulfanyl)phenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1cc(F)ccc1SC1CCOCC1
InChIInChI=1S/C16H24FNOS/c1-3-8-18-12(2)15-11-13(17)4-5-16(15)20-14-6-9-19-10-7-14/h4-5,11-12,14,18H,3,6-10H2,1-2H3
InChIKeyPCBFDLBGHPHXTA-UHFFFAOYSA-N
MW297.44 g/mol
LogP4.16
Rot. Bonds6

About N-[1-[5-fluoro-2-(oxan-4-ylsulfanyl)phenyl]ethyl]propan-1-amine

N-[1-[5-fluoro-2-(oxan-4-ylsulfanyl)phenyl]ethyl]propan-1-amine (PubChem CID 62996800) has the molecular formula C16H24FNOS and a molecular weight of 297.44 g/mol. Its IUPAC name is N-[1-[5-fluoro-2-(oxan-4-ylsulfanyl)phenyl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-[5-fluoro-2-(oxan-4-ylsulfanyl)phenyl]ethyl]propan-1-amine
PubChem CID62996800
Molecular FormulaC16H24FNOS
Molecular Weight297.44 g/mol
Exact Mass297.16
IUPAC NameN-[1-[5-fluoro-2-(oxan-4-ylsulfanyl)phenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1cc(F)ccc1SC1CCOCC1
InChIInChI=1S/C16H24FNOS/c1-3-8-18-12(2)15-11-13(17)4-5-16(15)20-14-6-9-19-10-7-14/h4-5,11-12,14,18H,3,6-10H2,1-2H3
InChIKeyPCBFDLBGHPHXTA-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
2-(4-fluorophenyl)sulfanyl-N-(1-phenylethyl)acetamide
CID 2943467
6,7-difluoro-1,1-dioxo-N-[2-(oxolan-2-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 86799586
(3R,5R)-3-butyl-3-ethyl-5-(4-fluorophenyl)-4,5-dihydro-2H-1,4-benzothiazepine
CID 22876235
(2R)-1-[(3S,5S)-3-ethyl-5-(4-fluorophenyl)-4,5-dihydro-2H-1,4-benzothiazepin-3-yl]butan-2-ol
CID 53680312
3-butyl-3-ethyl-5-(4-fluorophenyl)-4,5-dihydro-2H-1,4-benzothiazepine
CID 53945671
(3R,5S)-3-butyl-3-ethyl-5-(3-fluorophenyl)-4,5-dihydro-2H-1,4-benzothiazepine
CID 57023255
(3R,5S)-3-butyl-3-ethyl-5-(2-fluorophenyl)-4,5-dihydro-2H-1,4-benzothiazepine
CID 57104719
(2R,3R)-N-[(5-fluoro-2-propan-2-ylsulfanylphenyl)methyl]-2-phenylpiperidin-3-amine
CID 70202617
(3S,5R)-3-butyl-3-ethyl-5-(4-fluorophenyl)-4,5-dihydro-2H-1,4-benzothiazepine
CID 70308423
N-[1-(4-fluorophenyl)-2-phenylsulfanylethyl]acetamide
CID 141414602

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-fluoro-2-(oxan-4-ylsulfanyl)phenyl]ethyl]propan-1-amine?
The IUPAC name of N-[1-[5-fluoro-2-(oxan-4-ylsulfanyl)phenyl]ethyl]propan-1-amine (CID 62996800) is N-[1-[5-fluoro-2-(oxan-4-ylsulfanyl)phenyl]ethyl]propan-1-amine.
What is the SMILES notation for N-[1-[5-fluoro-2-(oxan-4-ylsulfanyl)phenyl]ethyl]propan-1-amine?
The canonical SMILES for N-[1-[5-fluoro-2-(oxan-4-ylsulfanyl)phenyl]ethyl]propan-1-amine is CCCNC(C)c1cc(F)ccc1SC1CCOCC1.
What is the InChIKey of N-[1-[5-fluoro-2-(oxan-4-ylsulfanyl)phenyl]ethyl]propan-1-amine?
The InChIKey is PCBFDLBGHPHXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FNOS/c1-3-8-18-12(2)15-11-13(17)4-5-16(15)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-[5-fluoro-2-(oxan-4-ylsulfanyl)phenyl]ethyl]propan-1-amine?
N-[1-[5-fluoro-2-(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-[5-fluoro-2-(oxan-4-ylsulfanyl)phenyl]ethyl]propan-1-amine is sourced from PubChem (CID 62996800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).