(2-chloro-4-fluorophenyl)-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone

C16H16ClFN4O — CID 121019030

IUPAC(2-chloro-4-fluorophenyl)-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESO=C(c1ccc(F)cc1Cl)N1C2CCC1CC(n1nccn1)C2
InChIInChI=1S/C16H16ClFN4O/c17-15-7-10(18)1-4-14(15)16(23)21-11-2-3-12(21)9-13(8-11)22-19-5-6-20-22/h1,4-7,11-13H,2-3,8-9H2
InChIKeyZKUAPOCRWJJFSO-UHFFFAOYSA-N
MW334.78 g/mol
LogP3.08
Rot. Bonds2

About (2-chloro-4-fluorophenyl)-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone

(2-chloro-4-fluorophenyl)-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 121019030) has the molecular formula C16H16ClFN4O and a molecular weight of 334.78 g/mol. Its IUPAC name is (2-chloro-4-fluorophenyl)-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone.

Molecular Properties

Compound Name(2-chloro-4-fluorophenyl)-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
PubChem CID121019030
Molecular FormulaC16H16ClFN4O
Molecular Weight334.78 g/mol
Exact Mass334.10
IUPAC Name(2-chloro-4-fluorophenyl)-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESO=C(c1ccc(F)cc1Cl)N1C2CCC1CC(n1nccn1)C2
InChIInChI=1S/C16H16ClFN4O/c17-15-7-10(18)1-4-14(15)16(23)21-11-2-3-12(21)9-13(8-11)22-19-5-6-20-22/h1,4-7,11-13H,2-3,8-9H2
InChIKeyZKUAPOCRWJJFSO-UHFFFAOYSA-N
XLogP3.08
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.78
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2-chloro-4-fluorophenyl)-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone with MolForge

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Related Compounds

(2-chlorophenyl)-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 121178160
(2-methylsulfanylphenyl)-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 121178048
(4-bromo-2-chlorophenyl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 63764860
pyridin-3-yl-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 121178011
(3,5-ditert-butylphenyl)-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 121178102
5,6,7,8-tetrahydronaphthalen-2-yl-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 121178303
(4-chloro-2-fluorophenyl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 63763941
8-(2,5-difluorophenyl)sulfonyl-3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane
CID 121178385
4-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane-8-carbonyl]benzonitrile
CID 119101707
tert-butyl 3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170743607
(2-chloro-4-fluorophenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62916558
(2-chloro-4-fluorophenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
CID 122272792

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-fluorophenyl)-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The IUPAC name of (2-chloro-4-fluorophenyl)-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone (CID 121019030) is (2-chloro-4-fluorophenyl)-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone.
What is the SMILES notation for (2-chloro-4-fluorophenyl)-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The canonical SMILES for (2-chloro-4-fluorophenyl)-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone is O=C(c1ccc(F)cc1Cl)N1C2CCC1CC(n1nccn1)C2.
What is the InChIKey of (2-chloro-4-fluorophenyl)-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The InChIKey is ZKUAPOCRWJJFSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFN4O/c17-15-7-10(18)1-4-14(15)16(23)21-11-2-3-12(21)9-13(8-11)22-19-5-6-20-22/h1,4-7,11-13H,2-3,8-9H2.
What are the key properties of (2-chloro-4-fluorophenyl)-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
(2-chloro-4-fluorophenyl)-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 334.78 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-fluorophenyl)-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 121019030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).