(1S,9S)-5-(2-fluorophenyl)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene

C18H18FN — CID 101148691

IUPAC(1S,9S)-5-(2-fluorophenyl)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene
SMILESCC1(C)[C@@H]2Cc3nc(-c4ccccc4F)ccc3[C@H]1C2
InChIInChI=1S/C18H18FN/c1-18(2)11-9-14(18)12-7-8-16(20-17(12)10-11)13-5-3-4-6-15(13)19/h3-8,11,14H,9-10H2,1-2H3/t11-,14+/m0/s1
InChIKeyPJWPLJSYROYUHF-SMDDNHRTSA-N
MW267.35 g/mol
LogP4.57
Rot. Bonds1

About (1S,9S)-5-(2-fluorophenyl)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene

(1S,9S)-5-(2-fluorophenyl)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene (PubChem CID 101148691) has the molecular formula C18H18FN and a molecular weight of 267.35 g/mol. Its IUPAC name is (1S,9S)-5-(2-fluorophenyl)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene.

Molecular Properties

Compound Name(1S,9S)-5-(2-fluorophenyl)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene
PubChem CID101148691
Molecular FormulaC18H18FN
Molecular Weight267.35 g/mol
Exact Mass267.14
IUPAC Name(1S,9S)-5-(2-fluorophenyl)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene
SMILESCC1(C)[C@@H]2Cc3nc(-c4ccccc4F)ccc3[C@H]1C2
InChIInChI=1S/C18H18FN/c1-18(2)11-9-14(18)12-7-8-16(20-17(12)10-11)13-5-3-4-6-15(13)19/h3-8,11,14H,9-10H2,1-2H3/t11-,14+/m0/s1
InChIKeyPJWPLJSYROYUHF-SMDDNHRTSA-N
XLogP4.57
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1S,9S)-5-(2-fluorophenyl)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene?
The IUPAC name of (1S,9S)-5-(2-fluorophenyl)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene (CID 101148691) is (1S,9S)-5-(2-fluorophenyl)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene.
What is the SMILES notation for (1S,9S)-5-(2-fluorophenyl)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene?
The canonical SMILES for (1S,9S)-5-(2-fluorophenyl)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene is CC1(C)[C@@H]2Cc3nc(-c4ccccc4F)ccc3[C@H]1C2.
What is the InChIKey of (1S,9S)-5-(2-fluorophenyl)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene?
The InChIKey is PJWPLJSYROYUHF-SMDDNHRTSA-N. The full InChI is InChI=1S/C18H18FN/c1-18(2)11-9-14(18)12-7-8-16(20-17(12)10-11)13-5-3-4-6-15(13)19/h3-8,11,14H,9-10H2,1-2H3/t11-,14+/m0/s1.
What are the key properties of (1S,9S)-5-(2-fluorophenyl)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene?
(1S,9S)-5-(2-fluorophenyl)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene has a molecular weight of 267.35 g/mol, XLogP of 4.57, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-5-(2-fluorophenyl)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene is sourced from PubChem (CID 101148691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).