8-[2-chloro-5-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octan-3-one

C14H13ClF3NO — CID 62740470

IUPAC8-[2-chloro-5-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octan-3-one
SMILESO=C1CC2CCC(C1)N2c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C14H13ClF3NO/c15-12-4-1-8(14(16,17)18)5-13(12)19-9-2-3-10(19)7-11(20)6-9/h1,4-5,9-10H,2-3,6-7H2
InChIKeyCJEFGQBYLSUVLZ-UHFFFAOYSA-N
MW303.71 g/mol
LogP4.06
Rot. Bonds1

About 8-[2-chloro-5-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octan-3-one

8-[2-chloro-5-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octan-3-one (PubChem CID 62740470) has the molecular formula C14H13ClF3NO and a molecular weight of 303.71 g/mol. Its IUPAC name is 8-[2-chloro-5-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name8-[2-chloro-5-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octan-3-one
PubChem CID62740470
Molecular FormulaC14H13ClF3NO
Molecular Weight303.71 g/mol
Exact Mass303.06
IUPAC Name8-[2-chloro-5-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octan-3-one
SMILESO=C1CC2CCC(C1)N2c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C14H13ClF3NO/c15-12-4-1-8(14(16,17)18)5-13(12)19-9-2-3-10(19)7-11(20)6-9/h1,4-5,9-10H,2-3,6-7H2
InChIKeyCJEFGQBYLSUVLZ-UHFFFAOYSA-N
XLogP4.06
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.71
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

8-(2-chloro-5-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-one
CID 62738406
(1R,2R,6S,7S)-4-[2-chloro-5-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 1351973
(1R,2S,6S,7S)-4-[2-chloro-5-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 11871296
4-amino-1-[2-chloro-5-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 43521028
(1S,5R)-8-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-one
CID 125116837
9-[3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-one
CID 62713403
(1R,2R,6R,7S)-4-[2-chloro-5-(trifluoromethyl)phenyl]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 7453480
1-[2-chloro-5-(trifluoromethyl)phenyl]piperazine
CID 3830901
8-(2,6-dichloro-4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-one
CID 83082144
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methyl-1,4-diazepane-2,5-dione
CID 64961356
2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23316713
9-(2,5-dichloro-4-methylphenyl)-9-azabicyclo[3.3.1]nonan-3-one
CID 104728321

Frequently Asked Questions

What is the IUPAC name of 8-[2-chloro-5-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octan-3-one?
The IUPAC name of 8-[2-chloro-5-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octan-3-one (CID 62740470) is 8-[2-chloro-5-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for 8-[2-chloro-5-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octan-3-one?
The canonical SMILES for 8-[2-chloro-5-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octan-3-one is O=C1CC2CCC(C1)N2c1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 8-[2-chloro-5-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octan-3-one?
The InChIKey is CJEFGQBYLSUVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClF3NO/c15-12-4-1-8(14(16,17)18)5-13(12)19-9-2-3-10(19)7-11(20)6-9/h1,4-5,9-10H,2-3,6-7H2.
What are the key properties of 8-[2-chloro-5-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octan-3-one?
8-[2-chloro-5-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octan-3-one has a molecular weight of 303.71 g/mol, XLogP of 4.06, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-chloro-5-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 62740470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).