(Z,2S)-3-(cyclohexylmethyl)-N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]oct-5-en-2-amine

C20H31F3N2S — CID 147168585

IUPAC(Z,2S)-3-(cyclohexylmethyl)-N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]oct-5-en-2-amine
SMILESCC/C=C\CC(CC1CCCCC1)[C@H](C)NCc1cnc(C(F)(F)F)s1
InChIInChI=1S/C20H31F3N2S/c1-3-4-6-11-17(12-16-9-7-5-8-10-16)15(2)24-13-18-14-25-19(26-18)20(21,22)23/h4,6,14-17,24H,3,5,7-13H2,1-2H3/b6-4-/t15-,17?/m0/s1
InChIKeyBXGVTUBJQDWIBU-ROGBANPGSA-N
MW388.54 g/mol
LogP6.58
Rot. Bonds9

About (Z,2S)-3-(cyclohexylmethyl)-N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]oct-5-en-2-amine

(Z,2S)-3-(cyclohexylmethyl)-N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]oct-5-en-2-amine (PubChem CID 147168585) has the molecular formula C20H31F3N2S and a molecular weight of 388.54 g/mol. Its IUPAC name is (Z,2S)-3-(cyclohexylmethyl)-N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]oct-5-en-2-amine.

Molecular Properties

Compound Name(Z,2S)-3-(cyclohexylmethyl)-N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]oct-5-en-2-amine
PubChem CID147168585
Molecular FormulaC20H31F3N2S
Molecular Weight388.54 g/mol
Exact Mass388.22
IUPAC Name(Z,2S)-3-(cyclohexylmethyl)-N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]oct-5-en-2-amine
SMILESCC/C=C\CC(CC1CCCCC1)[C@H](C)NCc1cnc(C(F)(F)F)s1
InChIInChI=1S/C20H31F3N2S/c1-3-4-6-11-17(12-16-9-7-5-8-10-16)15(2)24-13-18-14-25-19(26-18)20(21,22)23/h4,6,14-17,24H,3,5,7-13H2,1-2H3/b6-4-/t15-,17?/m0/s1
InChIKeyBXGVTUBJQDWIBU-ROGBANPGSA-N
XLogP6.58
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.54
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z,2S)-3-(cyclohexylmethyl)-N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]oct-5-en-2-amine?
The IUPAC name of (Z,2S)-3-(cyclohexylmethyl)-N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]oct-5-en-2-amine (CID 147168585) is (Z,2S)-3-(cyclohexylmethyl)-N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]oct-5-en-2-amine.
What is the SMILES notation for (Z,2S)-3-(cyclohexylmethyl)-N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]oct-5-en-2-amine?
The canonical SMILES for (Z,2S)-3-(cyclohexylmethyl)-N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]oct-5-en-2-amine is CC/C=C\CC(CC1CCCCC1)[C@H](C)NCc1cnc(C(F)(F)F)s1.
What is the InChIKey of (Z,2S)-3-(cyclohexylmethyl)-N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]oct-5-en-2-amine?
The InChIKey is BXGVTUBJQDWIBU-ROGBANPGSA-N. The full InChI is InChI=1S/C20H31F3N2S/c1-3-4-6-11-17(12-16-9-7-5-8-10-16)15(2)24-13-18-14-25-19(26-18)20(21,22)23/h4,6,14-17,24H,3,5,7-13H2,1-2H3/b6-4-/t15-,17?/m0/s1.
What are the key properties of (Z,2S)-3-(cyclohexylmethyl)-N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]oct-5-en-2-amine?
(Z,2S)-3-(cyclohexylmethyl)-N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]oct-5-en-2-amine has a molecular weight of 388.54 g/mol, XLogP of 6.58, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2S)-3-(cyclohexylmethyl)-N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]oct-5-en-2-amine is sourced from PubChem (CID 147168585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).