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

C7H7ClF5N3S — CID 107489747

IUPACN-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESFC(F)CN(CCCl)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C7H7ClF5N3S/c8-1-2-16(3-4(9)10)6-14-5(15-17-6)7(11,12)13/h4H,1-3H2
InChIKeyAKNVJUOZTVGFHS-UHFFFAOYSA-N
MW295.66 g/mol
LogP2.87
Rot. Bonds5

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

N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (PubChem CID 107489747) has the molecular formula C7H7ClF5N3S and a molecular weight of 295.66 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
PubChem CID107489747
Molecular FormulaC7H7ClF5N3S
Molecular Weight295.66 g/mol
Exact Mass295.00
IUPAC NameN-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESFC(F)CN(CCCl)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C7H7ClF5N3S/c8-1-2-16(3-4(9)10)6-14-5(15-17-6)7(11,12)13/h4H,1-3H2
InChIKeyAKNVJUOZTVGFHS-UHFFFAOYSA-N
XLogP2.87
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.66
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chloroethyl)-N-(2,2-difluoroethyl)-1,3-benzothiazol-2-amine
CID 107489824
2-methyl-2-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propan-1-ol
CID 107305731
N'-(2,2-difluoroethyl)-N'-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)ethane-1,2-diamine
CID 107494081
methyl 3-[ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate
CID 107305865
2-[cyclopropyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethanol
CID 107305662
N-(2-chloroethyl)-N-(2,2-difluoroethyl)-5,6-dimethyl-1,2,4-triazin-3-amine
CID 107489951
N-(piperidin-4-ylmethyl)-N-propan-2-yl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107305427
N-(2-chloroethyl)-3-cyclopropyl-N-ethyl-1,2,4-thiadiazol-5-amine
CID 65277512
N-(furan-2-ylmethyl)-N-[[(2R)-oxolan-2-yl]methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 124880309
N-benzyl-N-(2,2-difluoroethyl)-3-ethyl-1,2,4-thiadiazol-5-amine
CID 133429377
3-[2-chloroethyl(2,2-difluoroethyl)amino]-1H-pyrazin-2-one
CID 107490132
3-bromo-N-(2-chloroethyl)-N-(2,2-difluoroethyl)pyridin-4-amine
CID 107490053

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (CID 107489747) is N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is FC(F)CN(CCCl)c1nc(C(F)(F)F)ns1.
What is the InChIKey of N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is AKNVJUOZTVGFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClF5N3S/c8-1-2-16(3-4(9)10)6-14-5(15-17-6)7(11,12)13/h4H,1-3H2.
What are the key properties of N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 295.66 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 107489747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).