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

C9H13BrF3N3S — CID 107205263

IUPACN-(5-bromopentyl)-N-methyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESCN(CCCCCBr)c1nnc(C(F)(F)F)s1
InChIInChI=1S/C9H13BrF3N3S/c1-16(6-4-2-3-5-10)8-15-14-7(17-8)9(11,12)13/h2-6H2,1H3
InChIKeyWKTSBDHCLAHWOG-UHFFFAOYSA-N
MW332.19 g/mol
LogP3.56
Rot. Bonds6

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

N-(5-bromopentyl)-N-methyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 107205263) has the molecular formula C9H13BrF3N3S and a molecular weight of 332.19 g/mol. Its IUPAC name is N-(5-bromopentyl)-N-methyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(5-bromopentyl)-N-methyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
PubChem CID107205263
Molecular FormulaC9H13BrF3N3S
Molecular Weight332.19 g/mol
Exact Mass331.00
IUPAC NameN-(5-bromopentyl)-N-methyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESCN(CCCCCBr)c1nnc(C(F)(F)F)s1
InChIInChI=1S/C9H13BrF3N3S/c1-16(6-4-2-3-5-10)8-15-14-7(17-8)9(11,12)13/h2-6H2,1H3
InChIKeyWKTSBDHCLAHWOG-UHFFFAOYSA-N
XLogP3.56
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.19
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(5-bromopentyl)-N-methyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(5-bromopentyl)-N-methyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (CID 107205263) is N-(5-bromopentyl)-N-methyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(5-bromopentyl)-N-methyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(5-bromopentyl)-N-methyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is CN(CCCCCBr)c1nnc(C(F)(F)F)s1.
What is the InChIKey of N-(5-bromopentyl)-N-methyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is WKTSBDHCLAHWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrF3N3S/c1-16(6-4-2-3-5-10)8-15-14-7(17-8)9(11,12)13/h2-6H2,1H3.
What are the key properties of N-(5-bromopentyl)-N-methyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
N-(5-bromopentyl)-N-methyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 332.19 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromopentyl)-N-methyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 107205263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).