1-cyclohexyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]ethane-1,2-diamine

C11H17F3N4S — CID 114449983

IUPAC1-cyclohexyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]ethane-1,2-diamine
SMILESNCC(Nc1nnc(C(F)(F)F)s1)C1CCCCC1
InChIInChI=1S/C11H17F3N4S/c12-11(13,14)9-17-18-10(19-9)16-8(6-15)7-4-2-1-3-5-7/h7-8H,1-6,15H2,(H,16,18)
InChIKeyBJXJOJDKSOQSSI-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.88
Rot. Bonds4

About 1-cyclohexyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]ethane-1,2-diamine

1-cyclohexyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]ethane-1,2-diamine (PubChem CID 114449983) has the molecular formula C11H17F3N4S and a molecular weight of 294.35 g/mol. Its IUPAC name is 1-cyclohexyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]ethane-1,2-diamine.

Molecular Properties

Compound Name1-cyclohexyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]ethane-1,2-diamine
PubChem CID114449983
Molecular FormulaC11H17F3N4S
Molecular Weight294.35 g/mol
Exact Mass294.11
IUPAC Name1-cyclohexyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]ethane-1,2-diamine
SMILESNCC(Nc1nnc(C(F)(F)F)s1)C1CCCCC1
InChIInChI=1S/C11H17F3N4S/c12-11(13,14)9-17-18-10(19-9)16-8(6-15)7-4-2-1-3-5-7/h7-8H,1-6,15H2,(H,16,18)
InChIKeyBJXJOJDKSOQSSI-UHFFFAOYSA-N
XLogP2.88
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]ethane-1,2-diamine?
The IUPAC name of 1-cyclohexyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]ethane-1,2-diamine (CID 114449983) is 1-cyclohexyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]ethane-1,2-diamine.
What is the SMILES notation for 1-cyclohexyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]ethane-1,2-diamine?
The canonical SMILES for 1-cyclohexyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]ethane-1,2-diamine is NCC(Nc1nnc(C(F)(F)F)s1)C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]ethane-1,2-diamine?
The InChIKey is BJXJOJDKSOQSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N4S/c12-11(13,14)9-17-18-10(19-9)16-8(6-15)7-4-2-1-3-5-7/h7-8H,1-6,15H2,(H,16,18).
What are the key properties of 1-cyclohexyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]ethane-1,2-diamine?
1-cyclohexyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]ethane-1,2-diamine has a molecular weight of 294.35 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]ethane-1,2-diamine is sourced from PubChem (CID 114449983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).