1-(3-chlorophenyl)sulfanyl-6,6,6-trifluoro-N-propylhexan-2-amine

C15H21ClF3NS — CID 115517124

IUPAC1-(3-chlorophenyl)sulfanyl-6,6,6-trifluoro-N-propylhexan-2-amine
SMILESCCCNC(CCCC(F)(F)F)CSc1cccc(Cl)c1
InChIInChI=1S/C15H21ClF3NS/c1-2-9-20-13(6-4-8-15(17,18)19)11-21-14-7-3-5-12(16)10-14/h3,5,7,10,13,20H,2,4,6,8-9,11H2,1H3
InChIKeyOYTYIWFMYLIYJN-UHFFFAOYSA-N
MW339.85 g/mol
LogP5.53
Rot. Bonds9

About 1-(3-chlorophenyl)sulfanyl-6,6,6-trifluoro-N-propylhexan-2-amine

1-(3-chlorophenyl)sulfanyl-6,6,6-trifluoro-N-propylhexan-2-amine (PubChem CID 115517124) has the molecular formula C15H21ClF3NS and a molecular weight of 339.85 g/mol. Its IUPAC name is 1-(3-chlorophenyl)sulfanyl-6,6,6-trifluoro-N-propylhexan-2-amine.

Molecular Properties

Compound Name1-(3-chlorophenyl)sulfanyl-6,6,6-trifluoro-N-propylhexan-2-amine
PubChem CID115517124
Molecular FormulaC15H21ClF3NS
Molecular Weight339.85 g/mol
Exact Mass339.10
IUPAC Name1-(3-chlorophenyl)sulfanyl-6,6,6-trifluoro-N-propylhexan-2-amine
SMILESCCCNC(CCCC(F)(F)F)CSc1cccc(Cl)c1
InChIInChI=1S/C15H21ClF3NS/c1-2-9-20-13(6-4-8-15(17,18)19)11-21-14-7-3-5-12(16)10-14/h3,5,7,10,13,20H,2,4,6,8-9,11H2,1H3
InChIKeyOYTYIWFMYLIYJN-UHFFFAOYSA-N
XLogP5.53
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.85
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chlorophenyl)sulfanyl-N-propylnonan-2-amine
CID 66146019
1-(3-chlorophenyl)sulfanyl-5-methylsulfonyl-N-propylpentan-2-amine
CID 66147486
1-(3-methylphenyl)sulfanyl-N-propylhexan-2-amine
CID 66086046
1-(3-fluorophenyl)sulfanyl-N-propyloctan-2-amine
CID 66070622
1-(3-fluorophenyl)sulfanyl-N-propylpentan-2-amine
CID 66071041
1-(3-chlorophenyl)sulfanyl-3-methyl-N-propylbut-3-en-2-amine
CID 79180280
6,6,6-trifluoro-1-(3-fluorophenyl)sulfanyl-N-methylhexan-2-amine
CID 115517085
1-(3-chlorophenyl)sulfanyl-N-propyl-3-thiophen-3-ylpropan-2-amine
CID 66145811
1-(3-fluorophenyl)sulfanyl-5-methoxy-5-methyl-N-propylhexan-2-amine
CID 103035763
6,6,6-trifluoro-1-(3-methylphenyl)-N-propylhexan-2-amine
CID 115516541
4-(3-chlorophenyl)sulfanyl-2-(propylamino)butanoic acid
CID 63035233
[1-(3-bromophenyl)sulfanyl-6,6,6-trifluorohexan-2-yl]hydrazine
CID 105238354

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)sulfanyl-6,6,6-trifluoro-N-propylhexan-2-amine?
The IUPAC name of 1-(3-chlorophenyl)sulfanyl-6,6,6-trifluoro-N-propylhexan-2-amine (CID 115517124) is 1-(3-chlorophenyl)sulfanyl-6,6,6-trifluoro-N-propylhexan-2-amine.
What is the SMILES notation for 1-(3-chlorophenyl)sulfanyl-6,6,6-trifluoro-N-propylhexan-2-amine?
The canonical SMILES for 1-(3-chlorophenyl)sulfanyl-6,6,6-trifluoro-N-propylhexan-2-amine is CCCNC(CCCC(F)(F)F)CSc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)sulfanyl-6,6,6-trifluoro-N-propylhexan-2-amine?
The InChIKey is OYTYIWFMYLIYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClF3NS/c1-2-9-20-13(6-4-8-15(17,18)19)11-21-14-7-3-5-12(16)10-14/h3,5,7,10,13,20H,2,4,6,8-9,11H2,1H3.
What are the key properties of 1-(3-chlorophenyl)sulfanyl-6,6,6-trifluoro-N-propylhexan-2-amine?
1-(3-chlorophenyl)sulfanyl-6,6,6-trifluoro-N-propylhexan-2-amine has a molecular weight of 339.85 g/mol, XLogP of 5.53, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)sulfanyl-6,6,6-trifluoro-N-propylhexan-2-amine is sourced from PubChem (CID 115517124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).