N-[1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(4-fluorophenyl)ethyl]propan-1-amine

C19H22FN — CID 64984365

IUPACN-[1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(4-fluorophenyl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(F)cc1)C1Cc2ccccc21
InChIInChI=1S/C19H22FN/c1-2-11-21-19(12-14-7-9-16(20)10-8-14)18-13-15-5-3-4-6-17(15)18/h3-10,18-19,21H,2,11-13H2,1H3
InChIKeyHWRCCAITBUUMDZ-UHFFFAOYSA-N
MW283.39 g/mol
LogP4.08
Rot. Bonds6

About N-[1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(4-fluorophenyl)ethyl]propan-1-amine

N-[1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(4-fluorophenyl)ethyl]propan-1-amine (PubChem CID 64984365) has the molecular formula C19H22FN and a molecular weight of 283.39 g/mol. Its IUPAC name is N-[1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(4-fluorophenyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(4-fluorophenyl)ethyl]propan-1-amine
PubChem CID64984365
Molecular FormulaC19H22FN
Molecular Weight283.39 g/mol
Exact Mass283.17
IUPAC NameN-[1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(4-fluorophenyl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(F)cc1)C1Cc2ccccc21
InChIInChI=1S/C19H22FN/c1-2-11-21-19(12-14-7-9-16(20)10-8-14)18-13-15-5-3-4-6-17(15)18/h3-10,18-19,21H,2,11-13H2,1H3
InChIKeyHWRCCAITBUUMDZ-UHFFFAOYSA-N
XLogP4.08
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(4-fluorophenyl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(4-fluorophenyl)ethyl]propan-1-amine (CID 64984365) is N-[1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(4-fluorophenyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(4-fluorophenyl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(4-fluorophenyl)ethyl]propan-1-amine is CCCNC(Cc1ccc(F)cc1)C1Cc2ccccc21.
What is the InChIKey of N-[1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(4-fluorophenyl)ethyl]propan-1-amine?
The InChIKey is HWRCCAITBUUMDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN/c1-2-11-21-19(12-14-7-9-16(20)10-8-14)18-13-15-5-3-4-6-17(15)18/h3-10,18-19,21H,2,11-13H2,1H3.
What are the key properties of N-[1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(4-fluorophenyl)ethyl]propan-1-amine?
N-[1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(4-fluorophenyl)ethyl]propan-1-amine has a molecular weight of 283.39 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(4-fluorophenyl)ethyl]propan-1-amine is sourced from PubChem (CID 64984365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).