(1S,4R)-2-[[3-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[2.2.1]heptan-3-one

C14H14F3NO — CID 72852920

IUPAC(1S,4R)-2-[[3-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[2.2.1]heptan-3-one
SMILESO=C1[C@@H]2CC[C@@H](C2)N1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H14F3NO/c15-14(16,17)11-3-1-2-9(6-11)8-18-12-5-4-10(7-12)13(18)19/h1-3,6,10,12H,4-5,7-8H2/t10-,12+/m1/s1
InChIKeyJWEVVFODZZXOFD-PWSUYJOCSA-N
MW269.27 g/mol
LogP3.22
Rot. Bonds2

About (1S,4R)-2-[[3-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[2.2.1]heptan-3-one

(1S,4R)-2-[[3-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[2.2.1]heptan-3-one (PubChem CID 72852920) has the molecular formula C14H14F3NO and a molecular weight of 269.27 g/mol. Its IUPAC name is (1S,4R)-2-[[3-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name(1S,4R)-2-[[3-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[2.2.1]heptan-3-one
PubChem CID72852920
Molecular FormulaC14H14F3NO
Molecular Weight269.27 g/mol
Exact Mass269.10
IUPAC Name(1S,4R)-2-[[3-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[2.2.1]heptan-3-one
SMILESO=C1[C@@H]2CC[C@@H](C2)N1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H14F3NO/c15-14(16,17)11-3-1-2-9(6-11)8-18-12-5-4-10(7-12)13(18)19/h1-3,6,10,12H,4-5,7-8H2/t10-,12+/m1/s1
InChIKeyJWEVVFODZZXOFD-PWSUYJOCSA-N
XLogP3.22
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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2-[[3-(trifluoromethyl)phenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
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1-cyclopropyl-3-[[3-(trifluoromethyl)phenyl]methyl]imidazolidine-2,4-dione
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3-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione
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CID 92692855
2-cyclopropyl-1-[[3-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxamide
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4-bromo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine
CID 80679005
4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-thiazinane 1,1-dioxide
CID 3325305
6-(hydroxymethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 115009877
(4aR,8aS)-6-cyclopentyl-1-[[3-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 26349599

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-2-[[3-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[2.2.1]heptan-3-one?
The IUPAC name of (1S,4R)-2-[[3-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[2.2.1]heptan-3-one (CID 72852920) is (1S,4R)-2-[[3-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for (1S,4R)-2-[[3-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for (1S,4R)-2-[[3-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[2.2.1]heptan-3-one is O=C1[C@@H]2CC[C@@H](C2)N1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of (1S,4R)-2-[[3-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[2.2.1]heptan-3-one?
The InChIKey is JWEVVFODZZXOFD-PWSUYJOCSA-N. The full InChI is InChI=1S/C14H14F3NO/c15-14(16,17)11-3-1-2-9(6-11)8-18-12-5-4-10(7-12)13(18)19/h1-3,6,10,12H,4-5,7-8H2/t10-,12+/m1/s1.
What are the key properties of (1S,4R)-2-[[3-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[2.2.1]heptan-3-one?
(1S,4R)-2-[[3-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[2.2.1]heptan-3-one has a molecular weight of 269.27 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-2-[[3-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 72852920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).