4-chloro-N-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfanyl-3-(1-methylpyrrolidin-3-yl)oxyaniline

C18H16Cl3F3N2OS — CID 142184488

IUPAC4-chloro-N-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfanyl-3-(1-methylpyrrolidin-3-yl)oxyaniline
SMILESCN1CCC(Oc2cc(NSc3c(Cl)cc(C(F)(F)F)cc3Cl)ccc2Cl)C1
InChIInChI=1S/C18H16Cl3F3N2OS/c1-26-5-4-12(9-26)27-16-8-11(2-3-13(16)19)25-28-17-14(20)6-10(7-15(17)21)18(22,23)24/h2-3,6-8,12,25H,4-5,9H2,1H3
InChIKeyVXHTYQZHOPLTPJ-UHFFFAOYSA-N
MW471.76 g/mol
LogP6.87
Rot. Bonds5

About 4-chloro-N-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfanyl-3-(1-methylpyrrolidin-3-yl)oxyaniline

4-chloro-N-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfanyl-3-(1-methylpyrrolidin-3-yl)oxyaniline (PubChem CID 142184488) has the molecular formula C18H16Cl3F3N2OS and a molecular weight of 471.76 g/mol. Its IUPAC name is 4-chloro-N-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfanyl-3-(1-methylpyrrolidin-3-yl)oxyaniline.

Molecular Properties

Compound Name4-chloro-N-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfanyl-3-(1-methylpyrrolidin-3-yl)oxyaniline
PubChem CID142184488
Molecular FormulaC18H16Cl3F3N2OS
Molecular Weight471.76 g/mol
Exact Mass470.00
IUPAC Name4-chloro-N-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfanyl-3-(1-methylpyrrolidin-3-yl)oxyaniline
SMILESCN1CCC(Oc2cc(NSc3c(Cl)cc(C(F)(F)F)cc3Cl)ccc2Cl)C1
InChIInChI=1S/C18H16Cl3F3N2OS/c1-26-5-4-12(9-26)27-16-8-11(2-3-13(16)19)25-28-17-14(20)6-10(7-15(17)21)18(22,23)24/h2-3,6-8,12,25H,4-5,9H2,1H3
InChIKeyVXHTYQZHOPLTPJ-UHFFFAOYSA-N
XLogP6.87
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.76
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfanyl-3-(1-methylpyrrolidin-3-yl)oxyaniline?
The IUPAC name of 4-chloro-N-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfanyl-3-(1-methylpyrrolidin-3-yl)oxyaniline (CID 142184488) is 4-chloro-N-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfanyl-3-(1-methylpyrrolidin-3-yl)oxyaniline.
What is the SMILES notation for 4-chloro-N-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfanyl-3-(1-methylpyrrolidin-3-yl)oxyaniline?
The canonical SMILES for 4-chloro-N-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfanyl-3-(1-methylpyrrolidin-3-yl)oxyaniline is CN1CCC(Oc2cc(NSc3c(Cl)cc(C(F)(F)F)cc3Cl)ccc2Cl)C1.
What is the InChIKey of 4-chloro-N-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfanyl-3-(1-methylpyrrolidin-3-yl)oxyaniline?
The InChIKey is VXHTYQZHOPLTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl3F3N2OS/c1-26-5-4-12(9-26)27-16-8-11(2-3-13(16)19)25-28-17-14(20)6-10(7-15(17)21)18(22,23)24/h2-3,6-8,12,25H,4-5,9H2,1H3.
What are the key properties of 4-chloro-N-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfanyl-3-(1-methylpyrrolidin-3-yl)oxyaniline?
4-chloro-N-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfanyl-3-(1-methylpyrrolidin-3-yl)oxyaniline has a molecular weight of 471.76 g/mol, XLogP of 6.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfanyl-3-(1-methylpyrrolidin-3-yl)oxyaniline is sourced from PubChem (CID 142184488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).