(1R,9S,13S)-4-bromo-10-[4-chloro-3-(trifluoromethyl)phenyl]-9,13-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione

C19H15BrClF3N2OS — CID 98168945

IUPAC(1R,9S,13S)-4-bromo-10-[4-chloro-3-(trifluoromethyl)phenyl]-9,13-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
SMILESC[C@H]1[C@H]2NC(=S)N(c3ccc(Cl)c(C(F)(F)F)c3)[C@@]1(C)Oc1ccc(Br)cc12
InChIInChI=1S/C19H15BrClF3N2OS/c1-9-16-12-7-10(20)3-6-15(12)27-18(9,2)26(17(28)25-16)11-4-5-14(21)13(8-11)19(22,23)24/h3-9,16H,1-2H3,(H,25,28)/t9-,16+,18-/m0/s1
InChIKeyKWFBIXOCISNGOW-ORCHDJNQSA-N
MW491.76 g/mol
LogP6.30
Rot. Bonds1

About (1R,9S,13S)-4-bromo-10-[4-chloro-3-(trifluoromethyl)phenyl]-9,13-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione

(1R,9S,13S)-4-bromo-10-[4-chloro-3-(trifluoromethyl)phenyl]-9,13-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione (PubChem CID 98168945) has the molecular formula C19H15BrClF3N2OS and a molecular weight of 491.76 g/mol. Its IUPAC name is (1R,9S,13S)-4-bromo-10-[4-chloro-3-(trifluoromethyl)phenyl]-9,13-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione.

Molecular Properties

Compound Name(1R,9S,13S)-4-bromo-10-[4-chloro-3-(trifluoromethyl)phenyl]-9,13-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
PubChem CID98168945
Molecular FormulaC19H15BrClF3N2OS
Molecular Weight491.76 g/mol
Exact Mass489.97
IUPAC Name(1R,9S,13S)-4-bromo-10-[4-chloro-3-(trifluoromethyl)phenyl]-9,13-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
SMILESC[C@H]1[C@H]2NC(=S)N(c3ccc(Cl)c(C(F)(F)F)c3)[C@@]1(C)Oc1ccc(Br)cc12
InChIInChI=1S/C19H15BrClF3N2OS/c1-9-16-12-7-10(20)3-6-15(12)27-18(9,2)26(17(28)25-16)11-4-5-14(21)13(8-11)19(22,23)24/h3-9,16H,1-2H3,(H,25,28)/t9-,16+,18-/m0/s1
InChIKeyKWFBIXOCISNGOW-ORCHDJNQSA-N
XLogP6.30
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.76
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,9S,13S)-4-bromo-10-[4-chloro-3-(trifluoromethyl)phenyl]-9,13-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?
The IUPAC name of (1R,9S,13S)-4-bromo-10-[4-chloro-3-(trifluoromethyl)phenyl]-9,13-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione (CID 98168945) is (1R,9S,13S)-4-bromo-10-[4-chloro-3-(trifluoromethyl)phenyl]-9,13-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione.
What is the SMILES notation for (1R,9S,13S)-4-bromo-10-[4-chloro-3-(trifluoromethyl)phenyl]-9,13-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?
The canonical SMILES for (1R,9S,13S)-4-bromo-10-[4-chloro-3-(trifluoromethyl)phenyl]-9,13-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione is C[C@H]1[C@H]2NC(=S)N(c3ccc(Cl)c(C(F)(F)F)c3)[C@@]1(C)Oc1ccc(Br)cc12.
What is the InChIKey of (1R,9S,13S)-4-bromo-10-[4-chloro-3-(trifluoromethyl)phenyl]-9,13-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?
The InChIKey is KWFBIXOCISNGOW-ORCHDJNQSA-N. The full InChI is InChI=1S/C19H15BrClF3N2OS/c1-9-16-12-7-10(20)3-6-15(12)27-18(9,2)26(17(28)25-16)11-4-5-14(21)13(8-11)19(22,23)24/h3-9,16H,1-2H3,(H,25,28)/t9-,16+,18-/m0/s1.
What are the key properties of (1R,9S,13S)-4-bromo-10-[4-chloro-3-(trifluoromethyl)phenyl]-9,13-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?
(1R,9S,13S)-4-bromo-10-[4-chloro-3-(trifluoromethyl)phenyl]-9,13-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione has a molecular weight of 491.76 g/mol, XLogP of 6.30, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,13S)-4-bromo-10-[4-chloro-3-(trifluoromethyl)phenyl]-9,13-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione is sourced from PubChem (CID 98168945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).