4,4,4-trifluoro-3-(3-methylcyclohexyl)sulfanylbutan-2-amine

C11H20F3NS — CID 62720807

IUPAC4,4,4-trifluoro-3-(3-methylcyclohexyl)sulfanylbutan-2-amine
SMILESCC1CCCC(SC(C(C)N)C(F)(F)F)C1
InChIInChI=1S/C11H20F3NS/c1-7-4-3-5-9(6-7)16-10(8(2)15)11(12,13)14/h7-10H,3-6,15H2,1-2H3
InChIKeyNFFOXCUXYBLCSQ-UHFFFAOYSA-N
MW255.35 g/mol
LogP3.58
Rot. Bonds3

About 4,4,4-trifluoro-3-(3-methylcyclohexyl)sulfanylbutan-2-amine

4,4,4-trifluoro-3-(3-methylcyclohexyl)sulfanylbutan-2-amine (PubChem CID 62720807) has the molecular formula C11H20F3NS and a molecular weight of 255.35 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-(3-methylcyclohexyl)sulfanylbutan-2-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-3-(3-methylcyclohexyl)sulfanylbutan-2-amine
PubChem CID62720807
Molecular FormulaC11H20F3NS
Molecular Weight255.35 g/mol
Exact Mass255.13
IUPAC Name4,4,4-trifluoro-3-(3-methylcyclohexyl)sulfanylbutan-2-amine
SMILESCC1CCCC(SC(C(C)N)C(F)(F)F)C1
InChIInChI=1S/C11H20F3NS/c1-7-4-3-5-9(6-7)16-10(8(2)15)11(12,13)14/h7-10H,3-6,15H2,1-2H3
InChIKeyNFFOXCUXYBLCSQ-UHFFFAOYSA-N
XLogP3.58
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.35
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-(3-methylcyclohexyl)sulfanylbutan-2-amine?
The IUPAC name of 4,4,4-trifluoro-3-(3-methylcyclohexyl)sulfanylbutan-2-amine (CID 62720807) is 4,4,4-trifluoro-3-(3-methylcyclohexyl)sulfanylbutan-2-amine.
What is the SMILES notation for 4,4,4-trifluoro-3-(3-methylcyclohexyl)sulfanylbutan-2-amine?
The canonical SMILES for 4,4,4-trifluoro-3-(3-methylcyclohexyl)sulfanylbutan-2-amine is CC1CCCC(SC(C(C)N)C(F)(F)F)C1.
What is the InChIKey of 4,4,4-trifluoro-3-(3-methylcyclohexyl)sulfanylbutan-2-amine?
The InChIKey is NFFOXCUXYBLCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F3NS/c1-7-4-3-5-9(6-7)16-10(8(2)15)11(12,13)14/h7-10H,3-6,15H2,1-2H3.
What are the key properties of 4,4,4-trifluoro-3-(3-methylcyclohexyl)sulfanylbutan-2-amine?
4,4,4-trifluoro-3-(3-methylcyclohexyl)sulfanylbutan-2-amine has a molecular weight of 255.35 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-(3-methylcyclohexyl)sulfanylbutan-2-amine is sourced from PubChem (CID 62720807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).