trans-(1R,2R)-2-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1,2-diamine

C9H13F3N4S — CID 102738771

IUPACtrans-(1R,2R)-2-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1,2-diamine
SMILESN[C@@H]1CCCC[C@H]1Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C9H13F3N4S/c10-9(11,12)7-15-16-8(17-7)14-6-4-2-1-3-5(6)13/h5-6H,1-4,13H2,(H,14,16)/t5-,6-/m1/s1
InChIKeyVWIBMGNPJFDXEL-PHDIDXHHSA-N
MW266.29 g/mol
LogP2.24
Rot. Bonds2

About trans-(1R,2R)-2-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1,2-diamine

trans-(1R,2R)-2-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1,2-diamine (PubChem CID 102738771) has the molecular formula C9H13F3N4S and a molecular weight of 266.29 g/mol. Its IUPAC name is trans-(1R,2R)-2-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1,2-diamine.

Molecular Properties

Compound Nametrans-(1R,2R)-2-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1,2-diamine
PubChem CID102738771
Molecular FormulaC9H13F3N4S
Molecular Weight266.29 g/mol
Exact Mass266.08
IUPAC Nametrans-(1R,2R)-2-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1,2-diamine
SMILESN[C@@H]1CCCC[C@H]1Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C9H13F3N4S/c10-9(11,12)7-15-16-8(17-7)14-6-4-2-1-3-5(6)13/h5-6H,1-4,13H2,(H,14,16)/t5-,6-/m1/s1
InChIKeyVWIBMGNPJFDXEL-PHDIDXHHSA-N
XLogP2.24
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1,2-diamine?
The IUPAC name of trans-(1R,2R)-2-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1,2-diamine (CID 102738771) is trans-(1R,2R)-2-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1,2-diamine.
What is the SMILES notation for trans-(1R,2R)-2-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1,2-diamine?
The canonical SMILES for trans-(1R,2R)-2-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1,2-diamine is N[C@@H]1CCCC[C@H]1Nc1nnc(C(F)(F)F)s1.
What is the InChIKey of trans-(1R,2R)-2-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1,2-diamine?
The InChIKey is VWIBMGNPJFDXEL-PHDIDXHHSA-N. The full InChI is InChI=1S/C9H13F3N4S/c10-9(11,12)7-15-16-8(17-7)14-6-4-2-1-3-5(6)13/h5-6H,1-4,13H2,(H,14,16)/t5-,6-/m1/s1.
What are the key properties of trans-(1R,2R)-2-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1,2-diamine?
trans-(1R,2R)-2-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1,2-diamine has a molecular weight of 266.29 g/mol, XLogP of 2.24, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1,2-diamine is sourced from PubChem (CID 102738771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).