1,1,1-trifluoro-N-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(4-methoxyphenyl)propan-2-imine

C19H16F7NOS — CID 158257761

IUPAC1,1,1-trifluoro-N-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(4-methoxyphenyl)propan-2-imine
SMILESCOc1ccc(C/C(=N\c2cc(SCC(F)(F)F)c(C)cc2F)C(F)(F)F)cc1
InChIInChI=1S/C19H16F7NOS/c1-11-7-14(20)15(9-16(11)29-10-18(21,22)23)27-17(19(24,25)26)8-12-3-5-13(28-2)6-4-12/h3-7,9H,8,10H2,1-2H3/b27-17+
InChIKeyGHMLBQYDMNDVIG-WPWMEQJKSA-N
MW439.40 g/mol
LogP6.67
Rot. Bonds6

About 1,1,1-trifluoro-N-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(4-methoxyphenyl)propan-2-imine

1,1,1-trifluoro-N-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(4-methoxyphenyl)propan-2-imine (PubChem CID 158257761) has the molecular formula C19H16F7NOS and a molecular weight of 439.40 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(4-methoxyphenyl)propan-2-imine.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(4-methoxyphenyl)propan-2-imine
PubChem CID158257761
Molecular FormulaC19H16F7NOS
Molecular Weight439.40 g/mol
Exact Mass439.08
IUPAC Name1,1,1-trifluoro-N-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(4-methoxyphenyl)propan-2-imine
SMILESCOc1ccc(C/C(=N\c2cc(SCC(F)(F)F)c(C)cc2F)C(F)(F)F)cc1
InChIInChI=1S/C19H16F7NOS/c1-11-7-14(20)15(9-16(11)29-10-18(21,22)23)27-17(19(24,25)26)8-12-3-5-13(28-2)6-4-12/h3-7,9H,8,10H2,1-2H3/b27-17+
InChIKeyGHMLBQYDMNDVIG-WPWMEQJKSA-N
XLogP6.67
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.40
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(4-methoxyphenyl)propan-2-imine?
The IUPAC name of 1,1,1-trifluoro-N-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(4-methoxyphenyl)propan-2-imine (CID 158257761) is 1,1,1-trifluoro-N-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(4-methoxyphenyl)propan-2-imine.
What is the SMILES notation for 1,1,1-trifluoro-N-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(4-methoxyphenyl)propan-2-imine?
The canonical SMILES for 1,1,1-trifluoro-N-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(4-methoxyphenyl)propan-2-imine is COc1ccc(C/C(=N\c2cc(SCC(F)(F)F)c(C)cc2F)C(F)(F)F)cc1.
What is the InChIKey of 1,1,1-trifluoro-N-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(4-methoxyphenyl)propan-2-imine?
The InChIKey is GHMLBQYDMNDVIG-WPWMEQJKSA-N. The full InChI is InChI=1S/C19H16F7NOS/c1-11-7-14(20)15(9-16(11)29-10-18(21,22)23)27-17(19(24,25)26)8-12-3-5-13(28-2)6-4-12/h3-7,9H,8,10H2,1-2H3/b27-17+.
What are the key properties of 1,1,1-trifluoro-N-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(4-methoxyphenyl)propan-2-imine?
1,1,1-trifluoro-N-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(4-methoxyphenyl)propan-2-imine has a molecular weight of 439.40 g/mol, XLogP of 6.67, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(4-methoxyphenyl)propan-2-imine is sourced from PubChem (CID 158257761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).