1,1,1-trifluoro-2-(3-methylcyclohexyl)sulfanylpentan-3-amine

C12H22F3NS — CID 62720808

IUPAC1,1,1-trifluoro-2-(3-methylcyclohexyl)sulfanylpentan-3-amine
SMILESCCC(N)C(SC1CCCC(C)C1)C(F)(F)F
InChIInChI=1S/C12H22F3NS/c1-3-10(16)11(12(13,14)15)17-9-6-4-5-8(2)7-9/h8-11H,3-7,16H2,1-2H3
InChIKeyUAZDYRHHHKOQQV-UHFFFAOYSA-N
MW269.38 g/mol
LogP3.97
Rot. Bonds4

About 1,1,1-trifluoro-2-(3-methylcyclohexyl)sulfanylpentan-3-amine

1,1,1-trifluoro-2-(3-methylcyclohexyl)sulfanylpentan-3-amine (PubChem CID 62720808) has the molecular formula C12H22F3NS and a molecular weight of 269.38 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-(3-methylcyclohexyl)sulfanylpentan-3-amine.

Molecular Properties

Compound Name1,1,1-trifluoro-2-(3-methylcyclohexyl)sulfanylpentan-3-amine
PubChem CID62720808
Molecular FormulaC12H22F3NS
Molecular Weight269.38 g/mol
Exact Mass269.14
IUPAC Name1,1,1-trifluoro-2-(3-methylcyclohexyl)sulfanylpentan-3-amine
SMILESCCC(N)C(SC1CCCC(C)C1)C(F)(F)F
InChIInChI=1S/C12H22F3NS/c1-3-10(16)11(12(13,14)15)17-9-6-4-5-8(2)7-9/h8-11H,3-7,16H2,1-2H3
InChIKeyUAZDYRHHHKOQQV-UHFFFAOYSA-N
XLogP3.97
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-(3-methylcyclohexyl)sulfanylpentan-3-amine?
The IUPAC name of 1,1,1-trifluoro-2-(3-methylcyclohexyl)sulfanylpentan-3-amine (CID 62720808) is 1,1,1-trifluoro-2-(3-methylcyclohexyl)sulfanylpentan-3-amine.
What is the SMILES notation for 1,1,1-trifluoro-2-(3-methylcyclohexyl)sulfanylpentan-3-amine?
The canonical SMILES for 1,1,1-trifluoro-2-(3-methylcyclohexyl)sulfanylpentan-3-amine is CCC(N)C(SC1CCCC(C)C1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-(3-methylcyclohexyl)sulfanylpentan-3-amine?
The InChIKey is UAZDYRHHHKOQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3NS/c1-3-10(16)11(12(13,14)15)17-9-6-4-5-8(2)7-9/h8-11H,3-7,16H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-2-(3-methylcyclohexyl)sulfanylpentan-3-amine?
1,1,1-trifluoro-2-(3-methylcyclohexyl)sulfanylpentan-3-amine has a molecular weight of 269.38 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-(3-methylcyclohexyl)sulfanylpentan-3-amine is sourced from PubChem (CID 62720808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).