(1R,2S,6S,7S)-4-[2-chloro-5-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

C16H13ClF3NO2 — CID 11871296

IUPAC(1R,2S,6S,7S)-4-[2-chloro-5-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C(=O)N1c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C16H13ClF3NO2/c17-10-4-3-9(16(18,19)20)6-11(10)21-14(22)12-7-1-2-8(5-7)13(12)15(21)23/h3-4,6-8,12-13H,1-2,5H2/t7-,8+,12-,13-/m0/s1
InChIKeyWHPLJLKGBSEJLK-XXHBBNRNSA-N
MW343.73 g/mol
LogP3.89
Rot. Bonds1

About (1R,2S,6S,7S)-4-[2-chloro-5-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

(1R,2S,6S,7S)-4-[2-chloro-5-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 11871296) has the molecular formula C16H13ClF3NO2 and a molecular weight of 343.73 g/mol. Its IUPAC name is (1R,2S,6S,7S)-4-[2-chloro-5-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6S,7S)-4-[2-chloro-5-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID11871296
Molecular FormulaC16H13ClF3NO2
Molecular Weight343.73 g/mol
Exact Mass343.06
IUPAC Name(1R,2S,6S,7S)-4-[2-chloro-5-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C(=O)N1c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C16H13ClF3NO2/c17-10-4-3-9(16(18,19)20)6-11(10)21-14(22)12-7-1-2-8(5-7)13(12)15(21)23/h3-4,6-8,12-13H,1-2,5H2/t7-,8+,12-,13-/m0/s1
InChIKeyWHPLJLKGBSEJLK-XXHBBNRNSA-N
XLogP3.89
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.73
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7S)-4-[2-chloro-5-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1R,2S,6S,7S)-4-[2-chloro-5-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 11871296) is (1R,2S,6S,7S)-4-[2-chloro-5-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1R,2S,6S,7S)-4-[2-chloro-5-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1R,2S,6S,7S)-4-[2-chloro-5-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is O=C1[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C(=O)N1c1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of (1R,2S,6S,7S)-4-[2-chloro-5-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is WHPLJLKGBSEJLK-XXHBBNRNSA-N. The full InChI is InChI=1S/C16H13ClF3NO2/c17-10-4-3-9(16(18,19)20)6-11(10)21-14(22)12-7-1-2-8(5-7)13(12)15(21)23/h3-4,6-8,12-13H,1-2,5H2/t7-,8+,12-,13-/m0/s1.
What are the key properties of (1R,2S,6S,7S)-4-[2-chloro-5-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
(1R,2S,6S,7S)-4-[2-chloro-5-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 343.73 g/mol, XLogP of 3.89, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7S)-4-[2-chloro-5-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 11871296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).