(2S)-N,5-dimethyl-N-[(1S)-2,2,2-trifluoro-1-methylsulfanylethyl]hexan-2-amine

C11H22F3NS — CID 174096938

IUPAC(2S)-N,5-dimethyl-N-[(1S)-2,2,2-trifluoro-1-methylsulfanylethyl]hexan-2-amine
SMILESCS[C@H](N(C)[C@@H](C)CCC(C)C)C(F)(F)F
InChIInChI=1S/C11H22F3NS/c1-8(2)6-7-9(3)15(4)10(16-5)11(12,13)14/h8-10H,6-7H2,1-5H3/t9-,10-/m0/s1
InChIKeyXJFAZCHPZJZRBC-UWVGGRQHSA-N
MW257.36 g/mol
LogP3.99
Rot. Bonds6

About (2S)-N,5-dimethyl-N-[(1S)-2,2,2-trifluoro-1-methylsulfanylethyl]hexan-2-amine

(2S)-N,5-dimethyl-N-[(1S)-2,2,2-trifluoro-1-methylsulfanylethyl]hexan-2-amine (PubChem CID 174096938) has the molecular formula C11H22F3NS and a molecular weight of 257.36 g/mol. Its IUPAC name is (2S)-N,5-dimethyl-N-[(1S)-2,2,2-trifluoro-1-methylsulfanylethyl]hexan-2-amine.

Molecular Properties

Compound Name(2S)-N,5-dimethyl-N-[(1S)-2,2,2-trifluoro-1-methylsulfanylethyl]hexan-2-amine
PubChem CID174096938
Molecular FormulaC11H22F3NS
Molecular Weight257.36 g/mol
Exact Mass257.14
IUPAC Name(2S)-N,5-dimethyl-N-[(1S)-2,2,2-trifluoro-1-methylsulfanylethyl]hexan-2-amine
SMILESCS[C@H](N(C)[C@@H](C)CCC(C)C)C(F)(F)F
InChIInChI=1S/C11H22F3NS/c1-8(2)6-7-9(3)15(4)10(16-5)11(12,13)14/h8-10H,6-7H2,1-5H3/t9-,10-/m0/s1
InChIKeyXJFAZCHPZJZRBC-UWVGGRQHSA-N
XLogP3.99
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N,5-dimethyl-N-[(1S)-2,2,2-trifluoro-1-methylsulfanylethyl]hexan-2-amine?
The IUPAC name of (2S)-N,5-dimethyl-N-[(1S)-2,2,2-trifluoro-1-methylsulfanylethyl]hexan-2-amine (CID 174096938) is (2S)-N,5-dimethyl-N-[(1S)-2,2,2-trifluoro-1-methylsulfanylethyl]hexan-2-amine.
What is the SMILES notation for (2S)-N,5-dimethyl-N-[(1S)-2,2,2-trifluoro-1-methylsulfanylethyl]hexan-2-amine?
The canonical SMILES for (2S)-N,5-dimethyl-N-[(1S)-2,2,2-trifluoro-1-methylsulfanylethyl]hexan-2-amine is CS[C@H](N(C)[C@@H](C)CCC(C)C)C(F)(F)F.
What is the InChIKey of (2S)-N,5-dimethyl-N-[(1S)-2,2,2-trifluoro-1-methylsulfanylethyl]hexan-2-amine?
The InChIKey is XJFAZCHPZJZRBC-UWVGGRQHSA-N. The full InChI is InChI=1S/C11H22F3NS/c1-8(2)6-7-9(3)15(4)10(16-5)11(12,13)14/h8-10H,6-7H2,1-5H3/t9-,10-/m0/s1.
What are the key properties of (2S)-N,5-dimethyl-N-[(1S)-2,2,2-trifluoro-1-methylsulfanylethyl]hexan-2-amine?
(2S)-N,5-dimethyl-N-[(1S)-2,2,2-trifluoro-1-methylsulfanylethyl]hexan-2-amine has a molecular weight of 257.36 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N,5-dimethyl-N-[(1S)-2,2,2-trifluoro-1-methylsulfanylethyl]hexan-2-amine is sourced from PubChem (CID 174096938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).