N-[2-[3,5-bis(trifluoromethyl)phenyl]-1-(2,3-dichlorophenyl)ethyl]-4,5-dihydro-1,3-thiazol-2-amine

C19H14Cl2F6N2S — CID 25002899

IUPACN-[2-[3,5-bis(trifluoromethyl)phenyl]-1-(2,3-dichlorophenyl)ethyl]-4,5-dihydro-1,3-thiazol-2-amine
SMILESFC(F)(F)c1cc(CC(NC2=NCCS2)c2cccc(Cl)c2Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C19H14Cl2F6N2S/c20-14-3-1-2-13(16(14)21)15(29-17-28-4-5-30-17)8-10-6-11(18(22,23)24)9-12(7-10)19(25,26)27/h1-3,6-7,9,15H,4-5,8H2,(H,28,29)
InChIKeyWQEJVJFTNVMQRG-UHFFFAOYSA-N
MW487.30 g/mol
LogP7.01
Rot. Bonds4

About N-[2-[3,5-bis(trifluoromethyl)phenyl]-1-(2,3-dichlorophenyl)ethyl]-4,5-dihydro-1,3-thiazol-2-amine

N-[2-[3,5-bis(trifluoromethyl)phenyl]-1-(2,3-dichlorophenyl)ethyl]-4,5-dihydro-1,3-thiazol-2-amine (PubChem CID 25002899) has the molecular formula C19H14Cl2F6N2S and a molecular weight of 487.30 g/mol. Its IUPAC name is N-[2-[3,5-bis(trifluoromethyl)phenyl]-1-(2,3-dichlorophenyl)ethyl]-4,5-dihydro-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[2-[3,5-bis(trifluoromethyl)phenyl]-1-(2,3-dichlorophenyl)ethyl]-4,5-dihydro-1,3-thiazol-2-amine
PubChem CID25002899
Molecular FormulaC19H14Cl2F6N2S
Molecular Weight487.30 g/mol
Exact Mass486.02
IUPAC NameN-[2-[3,5-bis(trifluoromethyl)phenyl]-1-(2,3-dichlorophenyl)ethyl]-4,5-dihydro-1,3-thiazol-2-amine
SMILESFC(F)(F)c1cc(CC(NC2=NCCS2)c2cccc(Cl)c2Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C19H14Cl2F6N2S/c20-14-3-1-2-13(16(14)21)15(29-17-28-4-5-30-17)8-10-6-11(18(22,23)24)9-12(7-10)19(25,26)27/h1-3,6-7,9,15H,4-5,8H2,(H,28,29)
InChIKeyWQEJVJFTNVMQRG-UHFFFAOYSA-N
XLogP7.01
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.30
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3,5-bis(trifluoromethyl)phenyl]-1-(2,3-dichlorophenyl)ethyl]-4,5-dihydro-1,3-thiazol-2-amine?
The IUPAC name of N-[2-[3,5-bis(trifluoromethyl)phenyl]-1-(2,3-dichlorophenyl)ethyl]-4,5-dihydro-1,3-thiazol-2-amine (CID 25002899) is N-[2-[3,5-bis(trifluoromethyl)phenyl]-1-(2,3-dichlorophenyl)ethyl]-4,5-dihydro-1,3-thiazol-2-amine.
What is the SMILES notation for N-[2-[3,5-bis(trifluoromethyl)phenyl]-1-(2,3-dichlorophenyl)ethyl]-4,5-dihydro-1,3-thiazol-2-amine?
The canonical SMILES for N-[2-[3,5-bis(trifluoromethyl)phenyl]-1-(2,3-dichlorophenyl)ethyl]-4,5-dihydro-1,3-thiazol-2-amine is FC(F)(F)c1cc(CC(NC2=NCCS2)c2cccc(Cl)c2Cl)cc(C(F)(F)F)c1.
What is the InChIKey of N-[2-[3,5-bis(trifluoromethyl)phenyl]-1-(2,3-dichlorophenyl)ethyl]-4,5-dihydro-1,3-thiazol-2-amine?
The InChIKey is WQEJVJFTNVMQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2F6N2S/c20-14-3-1-2-13(16(14)21)15(29-17-28-4-5-30-17)8-10-6-11(18(22,23)24)9-12(7-10)19(25,26)27/h1-3,6-7,9,15H,4-5,8H2,(H,28,29).
What are the key properties of N-[2-[3,5-bis(trifluoromethyl)phenyl]-1-(2,3-dichlorophenyl)ethyl]-4,5-dihydro-1,3-thiazol-2-amine?
N-[2-[3,5-bis(trifluoromethyl)phenyl]-1-(2,3-dichlorophenyl)ethyl]-4,5-dihydro-1,3-thiazol-2-amine has a molecular weight of 487.30 g/mol, XLogP of 7.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3,5-bis(trifluoromethyl)phenyl]-1-(2,3-dichlorophenyl)ethyl]-4,5-dihydro-1,3-thiazol-2-amine is sourced from PubChem (CID 25002899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).