4-[(5S)-3-(2,2,2-trifluoroacetyl)-3-azabicyclo[3.1.0]hexan-1-yl]benzaldehyde

C14H12F3NO2 — CID 59370187

IUPAC4-[(5S)-3-(2,2,2-trifluoroacetyl)-3-azabicyclo[3.1.0]hexan-1-yl]benzaldehyde
SMILESO=Cc1ccc(C23C[C@@H]2CN(C(=O)C(F)(F)F)C3)cc1
InChIInChI=1S/C14H12F3NO2/c15-14(16,17)12(20)18-6-11-5-13(11,8-18)10-3-1-9(7-19)2-4-10/h1-4,7,11H,5-6,8H2/t11-,13?/m1/s1
InChIKeyIDXDBQIHKBXNHG-JTDNENJMSA-N
MW283.25 g/mol
LogP2.16
Rot. Bonds2

About 4-[(5S)-3-(2,2,2-trifluoroacetyl)-3-azabicyclo[3.1.0]hexan-1-yl]benzaldehyde

4-[(5S)-3-(2,2,2-trifluoroacetyl)-3-azabicyclo[3.1.0]hexan-1-yl]benzaldehyde (PubChem CID 59370187) has the molecular formula C14H12F3NO2 and a molecular weight of 283.25 g/mol. Its IUPAC name is 4-[(5S)-3-(2,2,2-trifluoroacetyl)-3-azabicyclo[3.1.0]hexan-1-yl]benzaldehyde.

Molecular Properties

Compound Name4-[(5S)-3-(2,2,2-trifluoroacetyl)-3-azabicyclo[3.1.0]hexan-1-yl]benzaldehyde
PubChem CID59370187
Molecular FormulaC14H12F3NO2
Molecular Weight283.25 g/mol
Exact Mass283.08
IUPAC Name4-[(5S)-3-(2,2,2-trifluoroacetyl)-3-azabicyclo[3.1.0]hexan-1-yl]benzaldehyde
SMILESO=Cc1ccc(C23C[C@@H]2CN(C(=O)C(F)(F)F)C3)cc1
InChIInChI=1S/C14H12F3NO2/c15-14(16,17)12(20)18-6-11-5-13(11,8-18)10-3-1-9(7-19)2-4-10/h1-4,7,11H,5-6,8H2/t11-,13?/m1/s1
InChIKeyIDXDBQIHKBXNHG-JTDNENJMSA-N
XLogP2.16
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.25
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trifluoro-1-[(5S)-1-(4-hydroxyphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethanone
CID 163422804
1-[1-(3-acetyl-4-hydroxyphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2,2,2-trifluoroethanone
CID 76569173
4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzaldehyde
CID 53426536
1-(4-tert-butylphenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 166708569
(1S,5S)-1-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane-3-carboxamide
CID 98076944
4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]benzaldehyde
CID 22077176
2,2,2-trifluoro-1-[1-(4-methoxycyclohexa-1,5-dien-1-yl)-3-azabicyclo[3.1.0]hexan-3-yl]ethanone
CID 88579539
tert-butyl 1-[4-(bromomethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 76565056
N-[3-[1-[3-methyl-4-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]cyclobutyl]formamide
CID 166718017
tert-butyl 6-(3-formylphenyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 117045536
2-(methylamino)-1-[(1R,5S)-1-naphthalen-2-yl-3-azabicyclo[3.1.0]hexan-3-yl]ethanone
CID 166530611
2-(4-hydroxyphenyl)-N-[2-[1-(4-methylphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]acetamide
CID 166284084

Frequently Asked Questions

What is the IUPAC name of 4-[(5S)-3-(2,2,2-trifluoroacetyl)-3-azabicyclo[3.1.0]hexan-1-yl]benzaldehyde?
The IUPAC name of 4-[(5S)-3-(2,2,2-trifluoroacetyl)-3-azabicyclo[3.1.0]hexan-1-yl]benzaldehyde (CID 59370187) is 4-[(5S)-3-(2,2,2-trifluoroacetyl)-3-azabicyclo[3.1.0]hexan-1-yl]benzaldehyde.
What is the SMILES notation for 4-[(5S)-3-(2,2,2-trifluoroacetyl)-3-azabicyclo[3.1.0]hexan-1-yl]benzaldehyde?
The canonical SMILES for 4-[(5S)-3-(2,2,2-trifluoroacetyl)-3-azabicyclo[3.1.0]hexan-1-yl]benzaldehyde is O=Cc1ccc(C23C[C@@H]2CN(C(=O)C(F)(F)F)C3)cc1.
What is the InChIKey of 4-[(5S)-3-(2,2,2-trifluoroacetyl)-3-azabicyclo[3.1.0]hexan-1-yl]benzaldehyde?
The InChIKey is IDXDBQIHKBXNHG-JTDNENJMSA-N. The full InChI is InChI=1S/C14H12F3NO2/c15-14(16,17)12(20)18-6-11-5-13(11,8-18)10-3-1-9(7-19)2-4-10/h1-4,7,11H,5-6,8H2/t11-,13?/m1/s1.
What are the key properties of 4-[(5S)-3-(2,2,2-trifluoroacetyl)-3-azabicyclo[3.1.0]hexan-1-yl]benzaldehyde?
4-[(5S)-3-(2,2,2-trifluoroacetyl)-3-azabicyclo[3.1.0]hexan-1-yl]benzaldehyde has a molecular weight of 283.25 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5S)-3-(2,2,2-trifluoroacetyl)-3-azabicyclo[3.1.0]hexan-1-yl]benzaldehyde is sourced from PubChem (CID 59370187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).