1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbaldehyde

C13H11F4NO — CID 146417659

IUPAC1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbaldehyde
SMILESO=CN1CC2CC2(c2ccc(C(F)(F)F)cc2F)C1
InChIInChI=1S/C13H11F4NO/c14-11-3-8(13(15,16)17)1-2-10(11)12-4-9(12)5-18(6-12)7-19/h1-3,7,9H,4-6H2
InChIKeyZWJZOPZAMFEIJM-UHFFFAOYSA-N
MW273.23 g/mol
LogP2.57
Rot. Bonds2

About 1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbaldehyde

1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbaldehyde (PubChem CID 146417659) has the molecular formula C13H11F4NO and a molecular weight of 273.23 g/mol. Its IUPAC name is 1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbaldehyde.

Molecular Properties

Compound Name1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbaldehyde
PubChem CID146417659
Molecular FormulaC13H11F4NO
Molecular Weight273.23 g/mol
Exact Mass273.08
IUPAC Name1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbaldehyde
SMILESO=CN1CC2CC2(c2ccc(C(F)(F)F)cc2F)C1
InChIInChI=1S/C13H11F4NO/c14-11-3-8(13(15,16)17)1-2-10(11)12-4-9(12)5-18(6-12)7-19/h1-3,7,9H,4-6H2
InChIKeyZWJZOPZAMFEIJM-UHFFFAOYSA-N
XLogP2.57
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.23
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-chloropropyl)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane
CID 67023775
1-[3-[(1S,5R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propyl]-5-iodopyrimidine-2,4-dione
CID 58994159
3-benzoyl-1-[3-[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propyl]-5-methylpyrimidine-2,4-dione
CID 143550845
(4S)-3,3-dimethyl-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carbaldehyde
CID 175509150
1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclobutan-1-amine
CID 117337426
(1S,5R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[3-[[4-methyl-5-(2-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexane
CID 11214028
3-[2-fluoro-4-(trifluoromethyl)phenyl]-9-thiabicyclo[3.3.1]nonan-3-ol
CID 171963724
3-[2-fluoro-4-(trifluoromethyl)phenyl]azetidin-3-amine
CID 166607944
5-[4-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbaldehyde
CID 175777425
2-fluoro-1-(1-prop-1-en-2-ylcyclopropyl)-4-(trifluoromethyl)benzene
CID 135178558
3-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carbaldehyde
CID 175289207
5-[5-[3-[(1R,5S)-1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole;hydrochloride
CID 162333790

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbaldehyde?
The IUPAC name of 1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbaldehyde (CID 146417659) is 1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbaldehyde.
What is the SMILES notation for 1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbaldehyde?
The canonical SMILES for 1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbaldehyde is O=CN1CC2CC2(c2ccc(C(F)(F)F)cc2F)C1.
What is the InChIKey of 1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbaldehyde?
The InChIKey is ZWJZOPZAMFEIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F4NO/c14-11-3-8(13(15,16)17)1-2-10(11)12-4-9(12)5-18(6-12)7-19/h1-3,7,9H,4-6H2.
What are the key properties of 1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbaldehyde?
1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbaldehyde has a molecular weight of 273.23 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbaldehyde is sourced from PubChem (CID 146417659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).