3-[2-(4-chloro-2-methylphenyl)imino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]-N-(2,2-difluoroethyl)propan-1-amine

C21H21ClF3N3S — CID 20815318

IUPAC3-[2-(4-chloro-2-methylphenyl)imino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]-N-(2,2-difluoroethyl)propan-1-amine
SMILESCc1cc(Cl)ccc1/N=c1\scc(-c2ccc(F)cc2)n1CCCNCC(F)F
InChIInChI=1S/C21H21ClF3N3S/c1-14-11-16(22)5-8-18(14)27-21-28(10-2-9-26-12-20(24)25)19(13-29-21)15-3-6-17(23)7-4-15/h3-8,11,13,20,26H,2,9-10,12H2,1H3/b27-21-
InChIKeyCMQHVEJFDAMUQU-MEFGMAGPSA-N
MW439.93 g/mol
LogP5.79
Rot. Bonds8

About 3-[2-(4-chloro-2-methylphenyl)imino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]-N-(2,2-difluoroethyl)propan-1-amine

3-[2-(4-chloro-2-methylphenyl)imino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]-N-(2,2-difluoroethyl)propan-1-amine (PubChem CID 20815318) has the molecular formula C21H21ClF3N3S and a molecular weight of 439.93 g/mol. Its IUPAC name is 3-[2-(4-chloro-2-methylphenyl)imino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]-N-(2,2-difluoroethyl)propan-1-amine.

Molecular Properties

Compound Name3-[2-(4-chloro-2-methylphenyl)imino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]-N-(2,2-difluoroethyl)propan-1-amine
PubChem CID20815318
Molecular FormulaC21H21ClF3N3S
Molecular Weight439.93 g/mol
Exact Mass439.11
IUPAC Name3-[2-(4-chloro-2-methylphenyl)imino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]-N-(2,2-difluoroethyl)propan-1-amine
SMILESCc1cc(Cl)ccc1/N=c1\scc(-c2ccc(F)cc2)n1CCCNCC(F)F
InChIInChI=1S/C21H21ClF3N3S/c1-14-11-16(22)5-8-18(14)27-21-28(10-2-9-26-12-20(24)25)19(13-29-21)15-3-6-17(23)7-4-15/h3-8,11,13,20,26H,2,9-10,12H2,1H3/b27-21-
InChIKeyCMQHVEJFDAMUQU-MEFGMAGPSA-N
XLogP5.79
TPSA29.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.93
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chloro-2-methylphenyl)imino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]-N-(2,2-difluoroethyl)propan-1-amine?
The IUPAC name of 3-[2-(4-chloro-2-methylphenyl)imino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]-N-(2,2-difluoroethyl)propan-1-amine (CID 20815318) is 3-[2-(4-chloro-2-methylphenyl)imino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]-N-(2,2-difluoroethyl)propan-1-amine.
What is the SMILES notation for 3-[2-(4-chloro-2-methylphenyl)imino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]-N-(2,2-difluoroethyl)propan-1-amine?
The canonical SMILES for 3-[2-(4-chloro-2-methylphenyl)imino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]-N-(2,2-difluoroethyl)propan-1-amine is Cc1cc(Cl)ccc1/N=c1\scc(-c2ccc(F)cc2)n1CCCNCC(F)F.
What is the InChIKey of 3-[2-(4-chloro-2-methylphenyl)imino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]-N-(2,2-difluoroethyl)propan-1-amine?
The InChIKey is CMQHVEJFDAMUQU-MEFGMAGPSA-N. The full InChI is InChI=1S/C21H21ClF3N3S/c1-14-11-16(22)5-8-18(14)27-21-28(10-2-9-26-12-20(24)25)19(13-29-21)15-3-6-17(23)7-4-15/h3-8,11,13,20,26H,2,9-10,12H2,1H3/b27-21-.
What are the key properties of 3-[2-(4-chloro-2-methylphenyl)imino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]-N-(2,2-difluoroethyl)propan-1-amine?
3-[2-(4-chloro-2-methylphenyl)imino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]-N-(2,2-difluoroethyl)propan-1-amine has a molecular weight of 439.93 g/mol, XLogP of 5.79, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chloro-2-methylphenyl)imino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]-N-(2,2-difluoroethyl)propan-1-amine is sourced from PubChem (CID 20815318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).