N-[2-(cyclohexen-1-yl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine

C11H14F3N3S — CID 114448061

IUPACN-[2-(cyclohexen-1-yl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESFC(F)(F)c1nnc(NCCC2=CCCCC2)s1
InChIInChI=1S/C11H14F3N3S/c12-11(13,14)9-16-17-10(18-9)15-7-6-8-4-2-1-3-5-8/h4H,1-3,5-7H2,(H,15,17)
InChIKeyDUPDYVPTPMKQGM-UHFFFAOYSA-N
MW277.31 g/mol
LogP3.86
Rot. Bonds4

About N-[2-(cyclohexen-1-yl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine

N-[2-(cyclohexen-1-yl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 114448061) has the molecular formula C11H14F3N3S and a molecular weight of 277.31 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
PubChem CID114448061
Molecular FormulaC11H14F3N3S
Molecular Weight277.31 g/mol
Exact Mass277.09
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESFC(F)(F)c1nnc(NCCC2=CCCCC2)s1
InChIInChI=1S/C11H14F3N3S/c12-11(13,14)9-16-17-10(18-9)15-7-6-8-4-2-1-3-5-8/h4H,1-3,5-7H2,(H,15,17)
InChIKeyDUPDYVPTPMKQGM-UHFFFAOYSA-N
XLogP3.86
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-[2-(cyclohexen-1-yl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (CID 114448061) is N-[2-(cyclohexen-1-yl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is FC(F)(F)c1nnc(NCCC2=CCCCC2)s1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is DUPDYVPTPMKQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3S/c12-11(13,14)9-16-17-10(18-9)15-7-6-8-4-2-1-3-5-8/h4H,1-3,5-7H2,(H,15,17).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
N-[2-(cyclohexen-1-yl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 277.31 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 114448061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).