N-methyl-4-(phenylsulfanylmethyl)cyclohexan-1-amine;2,2,2-trifluoroacetic acid

C16H22F3NO2S — CID 67718584

IUPACN-methyl-4-(phenylsulfanylmethyl)cyclohexan-1-amine;2,2,2-trifluoroacetic acid
SMILESCNC1CCC(CSc2ccccc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21NS.C2HF3O2/c1-15-13-9-7-12(8-10-13)11-16-14-5-3-2-4-6-14;3-2(4,5)1(6)7/h2-6,12-13,15H,7-11H2,1H3;(H,6,7)
InChIKeyGKARLAQUCQTZEL-UHFFFAOYSA-N
MW349.42 g/mol
LogP4.19
Rot. Bonds4

About N-methyl-4-(phenylsulfanylmethyl)cyclohexan-1-amine;2,2,2-trifluoroacetic acid

N-methyl-4-(phenylsulfanylmethyl)cyclohexan-1-amine;2,2,2-trifluoroacetic acid (PubChem CID 67718584) has the molecular formula C16H22F3NO2S and a molecular weight of 349.42 g/mol. Its IUPAC name is N-methyl-4-(phenylsulfanylmethyl)cyclohexan-1-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-methyl-4-(phenylsulfanylmethyl)cyclohexan-1-amine;2,2,2-trifluoroacetic acid
PubChem CID67718584
Molecular FormulaC16H22F3NO2S
Molecular Weight349.42 g/mol
Exact Mass349.13
IUPAC NameN-methyl-4-(phenylsulfanylmethyl)cyclohexan-1-amine;2,2,2-trifluoroacetic acid
SMILESCNC1CCC(CSc2ccccc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21NS.C2HF3O2/c1-15-13-9-7-12(8-10-13)11-16-14-5-3-2-4-6-14;3-2(4,5)1(6)7/h2-6,12-13,15H,7-11H2,1H3;(H,6,7)
InChIKeyGKARLAQUCQTZEL-UHFFFAOYSA-N
XLogP4.19
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-(phenylsulfanylmethyl)cyclohexan-1-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-methyl-4-(phenylsulfanylmethyl)cyclohexan-1-amine;2,2,2-trifluoroacetic acid (CID 67718584) is N-methyl-4-(phenylsulfanylmethyl)cyclohexan-1-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-methyl-4-(phenylsulfanylmethyl)cyclohexan-1-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-methyl-4-(phenylsulfanylmethyl)cyclohexan-1-amine;2,2,2-trifluoroacetic acid is CNC1CCC(CSc2ccccc2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-methyl-4-(phenylsulfanylmethyl)cyclohexan-1-amine;2,2,2-trifluoroacetic acid?
The InChIKey is GKARLAQUCQTZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NS.C2HF3O2/c1-15-13-9-7-12(8-10-13)11-16-14-5-3-2-4-6-14;3-2(4,5)1(6)7/h2-6,12-13,15H,7-11H2,1H3;(H,6,7).
What are the key properties of N-methyl-4-(phenylsulfanylmethyl)cyclohexan-1-amine;2,2,2-trifluoroacetic acid?
N-methyl-4-(phenylsulfanylmethyl)cyclohexan-1-amine;2,2,2-trifluoroacetic acid has a molecular weight of 349.42 g/mol, XLogP of 4.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-(phenylsulfanylmethyl)cyclohexan-1-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67718584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).