(9S)-4-chloro-5-[3-(difluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene

C16H14ClF2N3 — CID 121350706

IUPAC(9S)-4-chloro-5-[3-(difluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
SMILESFC(F)c1cccc(-c2nc3c(cc2Cl)N2CC[C@@H](C2)N3)c1
InChIInChI=1S/C16H14ClF2N3/c17-12-7-13-16(20-11-4-5-22(13)8-11)21-14(12)9-2-1-3-10(6-9)15(18)19/h1-3,6-7,11,15H,4-5,8H2,(H,20,21)/t11-/m0/s1
InChIKeyLKNYSGCYQGNOGL-NSHDSACASA-N
MW321.76 g/mol
LogP4.34
Rot. Bonds2

About (9S)-4-chloro-5-[3-(difluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene

(9S)-4-chloro-5-[3-(difluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene (PubChem CID 121350706) has the molecular formula C16H14ClF2N3 and a molecular weight of 321.76 g/mol. Its IUPAC name is (9S)-4-chloro-5-[3-(difluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene.

Molecular Properties

Compound Name(9S)-4-chloro-5-[3-(difluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
PubChem CID121350706
Molecular FormulaC16H14ClF2N3
Molecular Weight321.76 g/mol
Exact Mass321.08
IUPAC Name(9S)-4-chloro-5-[3-(difluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
SMILESFC(F)c1cccc(-c2nc3c(cc2Cl)N2CC[C@@H](C2)N3)c1
InChIInChI=1S/C16H14ClF2N3/c17-12-7-13-16(20-11-4-5-22(13)8-11)21-14(12)9-2-1-3-10(6-9)15(18)19/h1-3,6-7,11,15H,4-5,8H2,(H,20,21)/t11-/m0/s1
InChIKeyLKNYSGCYQGNOGL-NSHDSACASA-N
XLogP4.34
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (9S)-4-chloro-5-[3-(difluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The IUPAC name of (9S)-4-chloro-5-[3-(difluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene (CID 121350706) is (9S)-4-chloro-5-[3-(difluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene.
What is the SMILES notation for (9S)-4-chloro-5-[3-(difluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The canonical SMILES for (9S)-4-chloro-5-[3-(difluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene is FC(F)c1cccc(-c2nc3c(cc2Cl)N2CC[C@@H](C2)N3)c1.
What is the InChIKey of (9S)-4-chloro-5-[3-(difluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The InChIKey is LKNYSGCYQGNOGL-NSHDSACASA-N. The full InChI is InChI=1S/C16H14ClF2N3/c17-12-7-13-16(20-11-4-5-22(13)8-11)21-14(12)9-2-1-3-10(6-9)15(18)19/h1-3,6-7,11,15H,4-5,8H2,(H,20,21)/t11-/m0/s1.
What are the key properties of (9S)-4-chloro-5-[3-(difluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
(9S)-4-chloro-5-[3-(difluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene has a molecular weight of 321.76 g/mol, XLogP of 4.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-4-chloro-5-[3-(difluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene is sourced from PubChem (CID 121350706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).