3-benzyl-2-(4-fluorophenyl)-1-azabicyclo[4.1.0]heptane

C19H20FN — CID 172803819

IUPAC3-benzyl-2-(4-fluorophenyl)-1-azabicyclo[4.1.0]heptane
SMILESFc1ccc(C2C(Cc3ccccc3)CCC3CN32)cc1
InChIInChI=1S/C19H20FN/c20-17-9-6-15(7-10-17)19-16(8-11-18-13-21(18)19)12-14-4-2-1-3-5-14/h1-7,9-10,16,18-19H,8,11-13H2
InChIKeyRFONDTUGMNGOFB-UHFFFAOYSA-N
MW281.37 g/mol
LogP4.20
Rot. Bonds3

About 3-benzyl-2-(4-fluorophenyl)-1-azabicyclo[4.1.0]heptane

3-benzyl-2-(4-fluorophenyl)-1-azabicyclo[4.1.0]heptane (PubChem CID 172803819) has the molecular formula C19H20FN and a molecular weight of 281.37 g/mol. Its IUPAC name is 3-benzyl-2-(4-fluorophenyl)-1-azabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name3-benzyl-2-(4-fluorophenyl)-1-azabicyclo[4.1.0]heptane
PubChem CID172803819
Molecular FormulaC19H20FN
Molecular Weight281.37 g/mol
Exact Mass281.16
IUPAC Name3-benzyl-2-(4-fluorophenyl)-1-azabicyclo[4.1.0]heptane
SMILESFc1ccc(C2C(Cc3ccccc3)CCC3CN32)cc1
InChIInChI=1S/C19H20FN/c20-17-9-6-15(7-10-17)19-16(8-11-18-13-21(18)19)12-14-4-2-1-3-5-14/h1-7,9-10,16,18-19H,8,11-13H2
InChIKeyRFONDTUGMNGOFB-UHFFFAOYSA-N
XLogP4.20
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.37
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

trans-(2R,3S)-3-benzyl-2-(4-fluorophenyl)cyclohexan-1-one
CID 164673399
(2R,3S)-3-benzyl-2-phenylpiperidin-1-amine
CID 152692298
1-benzyl-4-(4-fluorophenyl)-4,5-dihydrotriazole
CID 123979130
(2S,3S)-4-benzyl-3-(4-fluorophenyl)-2-methylmorpholine
CID 59896106
3-benzyl-1-cyclopropylpiperazine
CID 52992061
2-[(4-fluorophenyl)methyl]cyclobutane-1-carboxylic acid
CID 81009457
(2R)-2-[(4-fluorophenyl)methyl]-1-phenylpyrrolidine
CID 134966567
4-benzyl-N-[(4-fluorophenyl)methyl]piperidine-1-carbothioamide
CID 17298095
(1R,2R,3R,5S)-2,3-bis(4-fluorophenyl)-8-(4-phenylbutyl)-8-azabicyclo[3.2.1]octane
CID 100996687
3-(4-fluorophenyl)-N-(2-phenylethyl)azepane-1-carboxamide
CID 86263909
1-benzyl-3-(4-fluorophenyl)piperidin-2-one
CID 22733840
5-benzyl-1-cyclopropyl-2-methylpiperazine
CID 64954279

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-(4-fluorophenyl)-1-azabicyclo[4.1.0]heptane?
The IUPAC name of 3-benzyl-2-(4-fluorophenyl)-1-azabicyclo[4.1.0]heptane (CID 172803819) is 3-benzyl-2-(4-fluorophenyl)-1-azabicyclo[4.1.0]heptane.
What is the SMILES notation for 3-benzyl-2-(4-fluorophenyl)-1-azabicyclo[4.1.0]heptane?
The canonical SMILES for 3-benzyl-2-(4-fluorophenyl)-1-azabicyclo[4.1.0]heptane is Fc1ccc(C2C(Cc3ccccc3)CCC3CN32)cc1.
What is the InChIKey of 3-benzyl-2-(4-fluorophenyl)-1-azabicyclo[4.1.0]heptane?
The InChIKey is RFONDTUGMNGOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN/c20-17-9-6-15(7-10-17)19-16(8-11-18-13-21(18)19)12-14-4-2-1-3-5-14/h1-7,9-10,16,18-19H,8,11-13H2.
What are the key properties of 3-benzyl-2-(4-fluorophenyl)-1-azabicyclo[4.1.0]heptane?
3-benzyl-2-(4-fluorophenyl)-1-azabicyclo[4.1.0]heptane has a molecular weight of 281.37 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-(4-fluorophenyl)-1-azabicyclo[4.1.0]heptane is sourced from PubChem (CID 172803819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).