N-ethyl-N-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]cyclohexanamine

C17H24F3NS — CID 46190658

IUPACN-ethyl-N-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]cyclohexanamine
SMILESCCN(CCSc1cccc(C(F)(F)F)c1)C1CCCCC1
InChIInChI=1S/C17H24F3NS/c1-2-21(15-8-4-3-5-9-15)11-12-22-16-10-6-7-14(13-16)17(18,19)20/h6-7,10,13,15H,2-5,8-9,11-12H2,1H3
InChIKeyVTNVTIMNBOBJTP-UHFFFAOYSA-N
MW331.45 g/mol
LogP5.45
Rot. Bonds6

About N-ethyl-N-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]cyclohexanamine

N-ethyl-N-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]cyclohexanamine (PubChem CID 46190658) has the molecular formula C17H24F3NS and a molecular weight of 331.45 g/mol. Its IUPAC name is N-ethyl-N-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]cyclohexanamine.

Molecular Properties

Compound NameN-ethyl-N-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]cyclohexanamine
PubChem CID46190658
Molecular FormulaC17H24F3NS
Molecular Weight331.45 g/mol
Exact Mass331.16
IUPAC NameN-ethyl-N-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]cyclohexanamine
SMILESCCN(CCSc1cccc(C(F)(F)F)c1)C1CCCCC1
InChIInChI=1S/C17H24F3NS/c1-2-21(15-8-4-3-5-9-15)11-12-22-16-10-6-7-14(13-16)17(18,19)20/h6-7,10,13,15H,2-5,8-9,11-12H2,1H3
InChIKeyVTNVTIMNBOBJTP-UHFFFAOYSA-N
XLogP5.45
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.45
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]cyclohexanamine?
The IUPAC name of N-ethyl-N-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]cyclohexanamine (CID 46190658) is N-ethyl-N-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]cyclohexanamine.
What is the SMILES notation for N-ethyl-N-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]cyclohexanamine?
The canonical SMILES for N-ethyl-N-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]cyclohexanamine is CCN(CCSc1cccc(C(F)(F)F)c1)C1CCCCC1.
What is the InChIKey of N-ethyl-N-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]cyclohexanamine?
The InChIKey is VTNVTIMNBOBJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3NS/c1-2-21(15-8-4-3-5-9-15)11-12-22-16-10-6-7-14(13-16)17(18,19)20/h6-7,10,13,15H,2-5,8-9,11-12H2,1H3.
What are the key properties of N-ethyl-N-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]cyclohexanamine?
N-ethyl-N-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]cyclohexanamine has a molecular weight of 331.45 g/mol, XLogP of 5.45, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]cyclohexanamine is sourced from PubChem (CID 46190658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).