N-[[1-(chloromethyl)cyclopropyl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine

C8H9ClF3N3S — CID 114450342

IUPACN-[[1-(chloromethyl)cyclopropyl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESFC(F)(F)c1nnc(NCC2(CCl)CC2)s1
InChIInChI=1S/C8H9ClF3N3S/c9-3-7(1-2-7)4-13-6-15-14-5(16-6)8(10,11)12/h1-4H2,(H,13,15)
InChIKeyKSAJTGWUXAMYQT-UHFFFAOYSA-N
MW271.69 g/mol
LogP2.99
Rot. Bonds4

About N-[[1-(chloromethyl)cyclopropyl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine

N-[[1-(chloromethyl)cyclopropyl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 114450342) has the molecular formula C8H9ClF3N3S and a molecular weight of 271.69 g/mol. Its IUPAC name is N-[[1-(chloromethyl)cyclopropyl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[[1-(chloromethyl)cyclopropyl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
PubChem CID114450342
Molecular FormulaC8H9ClF3N3S
Molecular Weight271.69 g/mol
Exact Mass271.02
IUPAC NameN-[[1-(chloromethyl)cyclopropyl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESFC(F)(F)c1nnc(NCC2(CCl)CC2)s1
InChIInChI=1S/C8H9ClF3N3S/c9-3-7(1-2-7)4-13-6-15-14-5(16-6)8(10,11)12/h1-4H2,(H,13,15)
InChIKeyKSAJTGWUXAMYQT-UHFFFAOYSA-N
XLogP2.99
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.69
LogP ≤ 52.99
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-[(1-methylcyclopropyl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 104924624
N-[(1-ethylcyclopropyl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 104924664
N-(4-chloropentyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 106124607
N-(4-chloro-2,2-dimethylbutyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 106141503
N-(5-chloro-2,2-dimethylpentyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 106142070
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-(1-chloro-4-methylpentan-3-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 106354225
N-(4-chlorobutyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 106845086
N-(2-chloro-4,4-dimethylpentyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 107156164
N-(2-chloro-4-methylpentyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 107156334
N-(5-chloropentyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 107320699

Frequently Asked Questions

What is the IUPAC name of N-[[1-(chloromethyl)cyclopropyl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[[1-(chloromethyl)cyclopropyl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (CID 114450342) is N-[[1-(chloromethyl)cyclopropyl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[[1-(chloromethyl)cyclopropyl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[[1-(chloromethyl)cyclopropyl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is FC(F)(F)c1nnc(NCC2(CCl)CC2)s1.
What is the InChIKey of N-[[1-(chloromethyl)cyclopropyl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is KSAJTGWUXAMYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClF3N3S/c9-3-7(1-2-7)4-13-6-15-14-5(16-6)8(10,11)12/h1-4H2,(H,13,15).
What are the key properties of N-[[1-(chloromethyl)cyclopropyl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
N-[[1-(chloromethyl)cyclopropyl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 271.69 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(chloromethyl)cyclopropyl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 114450342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).