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

C19H18ClF3N2S — CID 59223273

IUPACN-[1-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3-methylphenyl)ethyl]-4,5-dihydro-1,3-thiazol-2-amine
SMILESCc1cccc(CC(NC2=NCCS2)c2cc(C(F)(F)F)ccc2Cl)c1
InChIInChI=1S/C19H18ClF3N2S/c1-12-3-2-4-13(9-12)10-17(25-18-24-7-8-26-18)15-11-14(19(21,22)23)5-6-16(15)20/h2-6,9,11,17H,7-8,10H2,1H3,(H,24,25)
InChIKeyAWRHAPXGOWHQMB-UHFFFAOYSA-N
MW398.88 g/mol
LogP5.64
Rot. Bonds4

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

N-[1-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3-methylphenyl)ethyl]-4,5-dihydro-1,3-thiazol-2-amine (PubChem CID 59223273) has the molecular formula C19H18ClF3N2S and a molecular weight of 398.88 g/mol. Its IUPAC name is N-[1-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3-methylphenyl)ethyl]-4,5-dihydro-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[1-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3-methylphenyl)ethyl]-4,5-dihydro-1,3-thiazol-2-amine
PubChem CID59223273
Molecular FormulaC19H18ClF3N2S
Molecular Weight398.88 g/mol
Exact Mass398.08
IUPAC NameN-[1-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3-methylphenyl)ethyl]-4,5-dihydro-1,3-thiazol-2-amine
SMILESCc1cccc(CC(NC2=NCCS2)c2cc(C(F)(F)F)ccc2Cl)c1
InChIInChI=1S/C19H18ClF3N2S/c1-12-3-2-4-13(9-12)10-17(25-18-24-7-8-26-18)15-11-14(19(21,22)23)5-6-16(15)20/h2-6,9,11,17H,7-8,10H2,1H3,(H,24,25)
InChIKeyAWRHAPXGOWHQMB-UHFFFAOYSA-N
XLogP5.64
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.88
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3-methylphenyl)ethyl]-4,5-dihydro-1,3-thiazol-2-amine?
The IUPAC name of N-[1-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3-methylphenyl)ethyl]-4,5-dihydro-1,3-thiazol-2-amine (CID 59223273) is N-[1-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3-methylphenyl)ethyl]-4,5-dihydro-1,3-thiazol-2-amine.
What is the SMILES notation for N-[1-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3-methylphenyl)ethyl]-4,5-dihydro-1,3-thiazol-2-amine?
The canonical SMILES for N-[1-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3-methylphenyl)ethyl]-4,5-dihydro-1,3-thiazol-2-amine is Cc1cccc(CC(NC2=NCCS2)c2cc(C(F)(F)F)ccc2Cl)c1.
What is the InChIKey of N-[1-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3-methylphenyl)ethyl]-4,5-dihydro-1,3-thiazol-2-amine?
The InChIKey is AWRHAPXGOWHQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3N2S/c1-12-3-2-4-13(9-12)10-17(25-18-24-7-8-26-18)15-11-14(19(21,22)23)5-6-16(15)20/h2-6,9,11,17H,7-8,10H2,1H3,(H,24,25).
What are the key properties of N-[1-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3-methylphenyl)ethyl]-4,5-dihydro-1,3-thiazol-2-amine?
N-[1-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3-methylphenyl)ethyl]-4,5-dihydro-1,3-thiazol-2-amine has a molecular weight of 398.88 g/mol, XLogP of 5.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3-methylphenyl)ethyl]-4,5-dihydro-1,3-thiazol-2-amine is sourced from PubChem (CID 59223273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).