N-[3,5-bis(trifluoromethyl)phenyl]-4-(4-chlorophenyl)-3-methyl-1,3-thiazol-3-ium-2-amine

C18H12ClF6N2S+ — CID 2780858

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-4-(4-chlorophenyl)-3-methyl-1,3-thiazol-3-ium-2-amine
SMILESC[n+]1c(-c2ccc(Cl)cc2)csc1Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H11ClF6N2S/c1-27-15(10-2-4-13(19)5-3-10)9-28-16(27)26-14-7-11(17(20,21)22)6-12(8-14)18(23,24)25/h2-9H,1H3/p+1
InChIKeyATPBCIJSLAMBMU-UHFFFAOYSA-O
MW437.82 g/mol
LogP6.67
Rot. Bonds3

About N-[3,5-bis(trifluoromethyl)phenyl]-4-(4-chlorophenyl)-3-methyl-1,3-thiazol-3-ium-2-amine

N-[3,5-bis(trifluoromethyl)phenyl]-4-(4-chlorophenyl)-3-methyl-1,3-thiazol-3-ium-2-amine (PubChem CID 2780858) has the molecular formula C18H12ClF6N2S+ and a molecular weight of 437.82 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-4-(4-chlorophenyl)-3-methyl-1,3-thiazol-3-ium-2-amine.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-4-(4-chlorophenyl)-3-methyl-1,3-thiazol-3-ium-2-amine
PubChem CID2780858
Molecular FormulaC18H12ClF6N2S+
Molecular Weight437.82 g/mol
Exact Mass437.03
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-4-(4-chlorophenyl)-3-methyl-1,3-thiazol-3-ium-2-amine
SMILESC[n+]1c(-c2ccc(Cl)cc2)csc1Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H11ClF6N2S/c1-27-15(10-2-4-13(19)5-3-10)9-28-16(27)26-14-7-11(17(20,21)22)6-12(8-14)18(23,24)25/h2-9H,1H3/p+1
InChIKeyATPBCIJSLAMBMU-UHFFFAOYSA-O
XLogP6.67
TPSA15.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.82
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_D(8)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[3,5-bis(trifluoromethyl)phenyl]-4-(4-chlorophenyl)-3-methyl-1,3-thiazol-3-ium-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-chlorophenyl)-N-(3,4-dichlorophenyl)-3-methyl-1,3-thiazol-3-ium-2-amine
CID 2781348
4-(4-chlorophenyl)-N-(2,6-dimethylphenyl)-3-methyl-1,3-thiazol-3-ium-2-amine
CID 2781484
N-[3,5-bis(trifluoromethyl)phenyl]-4-(4-chlorophenyl)-1,3-thiazol-2-amine
CID 118708822
4-(4-chlorophenyl)-N-(2,4-difluorophenyl)-3-propyl-1,3-thiazol-3-ium-2-amine
CID 2781300
chloromethane;1-chloro-4-(trifluoromethyl)benzene
CID 162019017
N-[3,5-bis(trifluoromethyl)phenyl]-4-naphthalen-2-yl-1,3-thiazol-2-amine
CID 2803721
N-(3,5-dichlorophenyl)-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 18507812
4-(3-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]thiophen-2-amine
CID 156506665
1-chloro-3,5-bis(trifluoromethyl)benzene
CID 2769405
3-ethyl-4-methyl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-3-ium-2-amine bromide
CID 45125435
4-[3,5-bis(trifluoromethyl)phenyl]-1-methyl-2,6-diphenylpyridin-1-ium tetrafluoroborate
CID 10578472
N-[3-chloro-5-(trifluoromethyl)phenyl]-4,4-dimethyl-5H-1,3-thiazol-2-amine
CID 116700609

Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-4-(4-chlorophenyl)-3-methyl-1,3-thiazol-3-ium-2-amine?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-4-(4-chlorophenyl)-3-methyl-1,3-thiazol-3-ium-2-amine (CID 2780858) is N-[3,5-bis(trifluoromethyl)phenyl]-4-(4-chlorophenyl)-3-methyl-1,3-thiazol-3-ium-2-amine.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-4-(4-chlorophenyl)-3-methyl-1,3-thiazol-3-ium-2-amine?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-4-(4-chlorophenyl)-3-methyl-1,3-thiazol-3-ium-2-amine is C[n+]1c(-c2ccc(Cl)cc2)csc1Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-4-(4-chlorophenyl)-3-methyl-1,3-thiazol-3-ium-2-amine?
The InChIKey is ATPBCIJSLAMBMU-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H11ClF6N2S/c1-27-15(10-2-4-13(19)5-3-10)9-28-16(27)26-14-7-11(17(20,21)22)6-12(8-14)18(23,24)25/h2-9H,1H3/p+1.
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-4-(4-chlorophenyl)-3-methyl-1,3-thiazol-3-ium-2-amine?
N-[3,5-bis(trifluoromethyl)phenyl]-4-(4-chlorophenyl)-3-methyl-1,3-thiazol-3-ium-2-amine has a molecular weight of 437.82 g/mol, XLogP of 6.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-4-(4-chlorophenyl)-3-methyl-1,3-thiazol-3-ium-2-amine is sourced from PubChem (CID 2780858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).