N-(4-phenylbutyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine

C13H14F3N3S — CID 57190773

IUPACN-(4-phenylbutyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESFC(F)(F)c1nnc(NCCCCc2ccccc2)s1
InChIInChI=1S/C13H14F3N3S/c14-13(15,16)11-18-19-12(20-11)17-9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,17,19)
InChIKeyDMRANTYZMFBFCU-UHFFFAOYSA-N
MW301.34 g/mol
LogP3.99
Rot. Bonds6

About N-(4-phenylbutyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine

N-(4-phenylbutyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 57190773) has the molecular formula C13H14F3N3S and a molecular weight of 301.34 g/mol. Its IUPAC name is N-(4-phenylbutyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(4-phenylbutyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
PubChem CID57190773
Molecular FormulaC13H14F3N3S
Molecular Weight301.34 g/mol
Exact Mass301.09
IUPAC NameN-(4-phenylbutyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESFC(F)(F)c1nnc(NCCCCc2ccccc2)s1
InChIInChI=1S/C13H14F3N3S/c14-13(15,16)11-18-19-12(20-11)17-9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,17,19)
InChIKeyDMRANTYZMFBFCU-UHFFFAOYSA-N
XLogP3.99
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-phenylbutyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(4-phenylbutyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (CID 57190773) is N-(4-phenylbutyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(4-phenylbutyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(4-phenylbutyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is FC(F)(F)c1nnc(NCCCCc2ccccc2)s1.
What is the InChIKey of N-(4-phenylbutyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is DMRANTYZMFBFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3S/c14-13(15,16)11-18-19-12(20-11)17-9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,17,19).
What are the key properties of N-(4-phenylbutyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
N-(4-phenylbutyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 301.34 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-phenylbutyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 57190773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).