3-[5-(3,3-difluorocyclohexyl)-1,3,4-thiadiazol-2-yl]propan-1-amine

C11H17F2N3S — CID 114226756

IUPAC3-[5-(3,3-difluorocyclohexyl)-1,3,4-thiadiazol-2-yl]propan-1-amine
SMILESNCCCc1nnc(C2CCCC(F)(F)C2)s1
InChIInChI=1S/C11H17F2N3S/c12-11(13)5-1-3-8(7-11)10-16-15-9(17-10)4-2-6-14/h8H,1-7,14H2
InChIKeySCNRBVVMIVMFBR-UHFFFAOYSA-N
MW261.34 g/mol
LogP2.72
Rot. Bonds4

About 3-[5-(3,3-difluorocyclohexyl)-1,3,4-thiadiazol-2-yl]propan-1-amine

3-[5-(3,3-difluorocyclohexyl)-1,3,4-thiadiazol-2-yl]propan-1-amine (PubChem CID 114226756) has the molecular formula C11H17F2N3S and a molecular weight of 261.34 g/mol. Its IUPAC name is 3-[5-(3,3-difluorocyclohexyl)-1,3,4-thiadiazol-2-yl]propan-1-amine.

Molecular Properties

Compound Name3-[5-(3,3-difluorocyclohexyl)-1,3,4-thiadiazol-2-yl]propan-1-amine
PubChem CID114226756
Molecular FormulaC11H17F2N3S
Molecular Weight261.34 g/mol
Exact Mass261.11
IUPAC Name3-[5-(3,3-difluorocyclohexyl)-1,3,4-thiadiazol-2-yl]propan-1-amine
SMILESNCCCc1nnc(C2CCCC(F)(F)C2)s1
InChIInChI=1S/C11H17F2N3S/c12-11(13)5-1-3-8(7-11)10-16-15-9(17-10)4-2-6-14/h8H,1-7,14H2
InChIKeySCNRBVVMIVMFBR-UHFFFAOYSA-N
XLogP2.72
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(3,3-difluorocyclohexyl)-1,3,4-thiadiazol-2-yl]propan-1-amine?
The IUPAC name of 3-[5-(3,3-difluorocyclohexyl)-1,3,4-thiadiazol-2-yl]propan-1-amine (CID 114226756) is 3-[5-(3,3-difluorocyclohexyl)-1,3,4-thiadiazol-2-yl]propan-1-amine.
What is the SMILES notation for 3-[5-(3,3-difluorocyclohexyl)-1,3,4-thiadiazol-2-yl]propan-1-amine?
The canonical SMILES for 3-[5-(3,3-difluorocyclohexyl)-1,3,4-thiadiazol-2-yl]propan-1-amine is NCCCc1nnc(C2CCCC(F)(F)C2)s1.
What is the InChIKey of 3-[5-(3,3-difluorocyclohexyl)-1,3,4-thiadiazol-2-yl]propan-1-amine?
The InChIKey is SCNRBVVMIVMFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F2N3S/c12-11(13)5-1-3-8(7-11)10-16-15-9(17-10)4-2-6-14/h8H,1-7,14H2.
What are the key properties of 3-[5-(3,3-difluorocyclohexyl)-1,3,4-thiadiazol-2-yl]propan-1-amine?
3-[5-(3,3-difluorocyclohexyl)-1,3,4-thiadiazol-2-yl]propan-1-amine has a molecular weight of 261.34 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3,3-difluorocyclohexyl)-1,3,4-thiadiazol-2-yl]propan-1-amine is sourced from PubChem (CID 114226756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).