4-tert-butyl-N-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine

C16H30F3NS — CID 116616685

IUPAC4-tert-butyl-N-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine
SMILESCCCNC1CCC(C(C)(C)C)CC1CCSC(F)(F)F
InChIInChI=1S/C16H30F3NS/c1-5-9-20-14-7-6-13(15(2,3)4)11-12(14)8-10-21-16(17,18)19/h12-14,20H,5-11H2,1-4H3
InChIKeyGMSIYEVKJXDQBJ-UHFFFAOYSA-N
MW325.48 g/mol
LogP5.46
Rot. Bonds6

About 4-tert-butyl-N-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine

4-tert-butyl-N-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine (PubChem CID 116616685) has the molecular formula C16H30F3NS and a molecular weight of 325.48 g/mol. Its IUPAC name is 4-tert-butyl-N-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine.

Molecular Properties

Compound Name4-tert-butyl-N-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine
PubChem CID116616685
Molecular FormulaC16H30F3NS
Molecular Weight325.48 g/mol
Exact Mass325.21
IUPAC Name4-tert-butyl-N-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine
SMILESCCCNC1CCC(C(C)(C)C)CC1CCSC(F)(F)F
InChIInChI=1S/C16H30F3NS/c1-5-9-20-14-7-6-13(15(2,3)4)11-12(14)8-10-21-16(17,18)19/h12-14,20H,5-11H2,1-4H3
InChIKeyGMSIYEVKJXDQBJ-UHFFFAOYSA-N
XLogP5.46
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.48
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine?
The IUPAC name of 4-tert-butyl-N-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine (CID 116616685) is 4-tert-butyl-N-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine.
What is the SMILES notation for 4-tert-butyl-N-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine?
The canonical SMILES for 4-tert-butyl-N-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine is CCCNC1CCC(C(C)(C)C)CC1CCSC(F)(F)F.
What is the InChIKey of 4-tert-butyl-N-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine?
The InChIKey is GMSIYEVKJXDQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30F3NS/c1-5-9-20-14-7-6-13(15(2,3)4)11-12(14)8-10-21-16(17,18)19/h12-14,20H,5-11H2,1-4H3.
What are the key properties of 4-tert-butyl-N-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine?
4-tert-butyl-N-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine has a molecular weight of 325.48 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine is sourced from PubChem (CID 116616685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).