N-[5-bromo-2-fluoro-4-(trifluoromethyl)phenyl]-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carbothioamide

C18H13BrF5N3S — CID 166098781

IUPACN-[5-bromo-2-fluoro-4-(trifluoromethyl)phenyl]-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carbothioamide
SMILESFc1cc(C(F)(F)F)c(Br)cc1NC(=S)N1C2CCC1c1ccnc(F)c1C2
InChIInChI=1S/C18H13BrF5N3S/c19-12-7-14(13(20)6-11(12)18(22,23)24)26-17(28)27-8-1-2-15(27)9-3-4-25-16(21)10(9)5-8/h3-4,6-8,15H,1-2,5H2,(H,26,28)
InChIKeyBGTQBMPWBFRUBR-UHFFFAOYSA-N
MW478.28 g/mol
LogP5.60
Rot. Bonds1

About N-[5-bromo-2-fluoro-4-(trifluoromethyl)phenyl]-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carbothioamide

N-[5-bromo-2-fluoro-4-(trifluoromethyl)phenyl]-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carbothioamide (PubChem CID 166098781) has the molecular formula C18H13BrF5N3S and a molecular weight of 478.28 g/mol. Its IUPAC name is N-[5-bromo-2-fluoro-4-(trifluoromethyl)phenyl]-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carbothioamide.

Molecular Properties

Compound NameN-[5-bromo-2-fluoro-4-(trifluoromethyl)phenyl]-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carbothioamide
PubChem CID166098781
Molecular FormulaC18H13BrF5N3S
Molecular Weight478.28 g/mol
Exact Mass476.99
IUPAC NameN-[5-bromo-2-fluoro-4-(trifluoromethyl)phenyl]-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carbothioamide
SMILESFc1cc(C(F)(F)F)c(Br)cc1NC(=S)N1C2CCC1c1ccnc(F)c1C2
InChIInChI=1S/C18H13BrF5N3S/c19-12-7-14(13(20)6-11(12)18(22,23)24)26-17(28)27-8-1-2-15(27)9-3-4-25-16(21)10(9)5-8/h3-4,6-8,15H,1-2,5H2,(H,26,28)
InChIKeyBGTQBMPWBFRUBR-UHFFFAOYSA-N
XLogP5.60
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.28
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-bromo-2-fluoro-4-(trifluoromethyl)phenyl]-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carbothioamide?
The IUPAC name of N-[5-bromo-2-fluoro-4-(trifluoromethyl)phenyl]-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carbothioamide (CID 166098781) is N-[5-bromo-2-fluoro-4-(trifluoromethyl)phenyl]-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carbothioamide.
What is the SMILES notation for N-[5-bromo-2-fluoro-4-(trifluoromethyl)phenyl]-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carbothioamide?
The canonical SMILES for N-[5-bromo-2-fluoro-4-(trifluoromethyl)phenyl]-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carbothioamide is Fc1cc(C(F)(F)F)c(Br)cc1NC(=S)N1C2CCC1c1ccnc(F)c1C2.
What is the InChIKey of N-[5-bromo-2-fluoro-4-(trifluoromethyl)phenyl]-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carbothioamide?
The InChIKey is BGTQBMPWBFRUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrF5N3S/c19-12-7-14(13(20)6-11(12)18(22,23)24)26-17(28)27-8-1-2-15(27)9-3-4-25-16(21)10(9)5-8/h3-4,6-8,15H,1-2,5H2,(H,26,28).
What are the key properties of N-[5-bromo-2-fluoro-4-(trifluoromethyl)phenyl]-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carbothioamide?
N-[5-bromo-2-fluoro-4-(trifluoromethyl)phenyl]-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carbothioamide has a molecular weight of 478.28 g/mol, XLogP of 5.60, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-bromo-2-fluoro-4-(trifluoromethyl)phenyl]-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carbothioamide is sourced from PubChem (CID 166098781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).