N-(1-chloro-3-methylpentan-3-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine

C9H13ClF3N3S — CID 106167755

IUPACN-(1-chloro-3-methylpentan-3-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESCCC(C)(CCCl)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C9H13ClF3N3S/c1-3-8(2,4-5-10)14-7-16-15-6(17-7)9(11,12)13/h3-5H2,1-2H3,(H,14,16)
InChIKeyPVPBZAVGLAMVRQ-UHFFFAOYSA-N
MW287.74 g/mol
LogP3.77
Rot. Bonds5

About N-(1-chloro-3-methylpentan-3-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine

N-(1-chloro-3-methylpentan-3-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 106167755) has the molecular formula C9H13ClF3N3S and a molecular weight of 287.74 g/mol. Its IUPAC name is N-(1-chloro-3-methylpentan-3-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(1-chloro-3-methylpentan-3-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
PubChem CID106167755
Molecular FormulaC9H13ClF3N3S
Molecular Weight287.74 g/mol
Exact Mass287.05
IUPAC NameN-(1-chloro-3-methylpentan-3-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESCCC(C)(CCCl)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C9H13ClF3N3S/c1-3-8(2,4-5-10)14-7-16-15-6(17-7)9(11,12)13/h3-5H2,1-2H3,(H,14,16)
InChIKeyPVPBZAVGLAMVRQ-UHFFFAOYSA-N
XLogP3.77
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.74
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chloropentyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 106124607
N-(5-chloro-4-methylpentyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 106154433
N-(2-chloro-3-ethylpentyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 106286794
N-(3-methylpentan-3-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 106329757
N-(1-chloro-4-methylpentan-3-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 106354225
N-[1-chloro-2-(chloromethyl)butan-2-yl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 107867380
N-[1-(chloromethyl)cyclohexyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 113587079
N-[2-(2-chloroethyl)pentyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 114145640
N-[2-(chloromethyl)-2-ethylbutyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 114164368
N-(1-chloro-4,4-dimethylpentan-3-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 114177625
N-(2-methylbutan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 114449767
N-(2-methylpentan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 114449768

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-3-methylpentan-3-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(1-chloro-3-methylpentan-3-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (CID 106167755) is N-(1-chloro-3-methylpentan-3-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(1-chloro-3-methylpentan-3-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(1-chloro-3-methylpentan-3-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is CCC(C)(CCCl)Nc1nnc(C(F)(F)F)s1.
What is the InChIKey of N-(1-chloro-3-methylpentan-3-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is PVPBZAVGLAMVRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClF3N3S/c1-3-8(2,4-5-10)14-7-16-15-6(17-7)9(11,12)13/h3-5H2,1-2H3,(H,14,16).
What are the key properties of N-(1-chloro-3-methylpentan-3-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
N-(1-chloro-3-methylpentan-3-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 287.74 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-3-methylpentan-3-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 106167755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).