4-(ethylsulfanylmethyl)-N-methylcyclohexan-1-amine;2,2,2-trifluoroacetic acid

C12H22F3NO2S — CID 67721033

IUPAC4-(ethylsulfanylmethyl)-N-methylcyclohexan-1-amine;2,2,2-trifluoroacetic acid
SMILESCCSCC1CCC(NC)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H21NS.C2HF3O2/c1-3-12-8-9-4-6-10(11-2)7-5-9;3-2(4,5)1(6)7/h9-11H,3-8H2,1-2H3;(H,6,7)
InChIKeySHKMAOHIAGKVMR-UHFFFAOYSA-N
MW301.37 g/mol
LogP3.15
Rot. Bonds4

About 4-(ethylsulfanylmethyl)-N-methylcyclohexan-1-amine;2,2,2-trifluoroacetic acid

4-(ethylsulfanylmethyl)-N-methylcyclohexan-1-amine;2,2,2-trifluoroacetic acid (PubChem CID 67721033) has the molecular formula C12H22F3NO2S and a molecular weight of 301.37 g/mol. Its IUPAC name is 4-(ethylsulfanylmethyl)-N-methylcyclohexan-1-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(ethylsulfanylmethyl)-N-methylcyclohexan-1-amine;2,2,2-trifluoroacetic acid
PubChem CID67721033
Molecular FormulaC12H22F3NO2S
Molecular Weight301.37 g/mol
Exact Mass301.13
IUPAC Name4-(ethylsulfanylmethyl)-N-methylcyclohexan-1-amine;2,2,2-trifluoroacetic acid
SMILESCCSCC1CCC(NC)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H21NS.C2HF3O2/c1-3-12-8-9-4-6-10(11-2)7-5-9;3-2(4,5)1(6)7/h9-11H,3-8H2,1-2H3;(H,6,7)
InChIKeySHKMAOHIAGKVMR-UHFFFAOYSA-N
XLogP3.15
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(ethylsulfanylmethyl)-N-methylcyclohexan-1-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(ethylsulfanylmethyl)-N-methylcyclohexan-1-amine;2,2,2-trifluoroacetic acid (CID 67721033) is 4-(ethylsulfanylmethyl)-N-methylcyclohexan-1-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(ethylsulfanylmethyl)-N-methylcyclohexan-1-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(ethylsulfanylmethyl)-N-methylcyclohexan-1-amine;2,2,2-trifluoroacetic acid is CCSCC1CCC(NC)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(ethylsulfanylmethyl)-N-methylcyclohexan-1-amine;2,2,2-trifluoroacetic acid?
The InChIKey is SHKMAOHIAGKVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NS.C2HF3O2/c1-3-12-8-9-4-6-10(11-2)7-5-9;3-2(4,5)1(6)7/h9-11H,3-8H2,1-2H3;(H,6,7).
What are the key properties of 4-(ethylsulfanylmethyl)-N-methylcyclohexan-1-amine;2,2,2-trifluoroacetic acid?
4-(ethylsulfanylmethyl)-N-methylcyclohexan-1-amine;2,2,2-trifluoroacetic acid has a molecular weight of 301.37 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethylsulfanylmethyl)-N-methylcyclohexan-1-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67721033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).