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

C18H19BrFN — CID 106645627

IUPACN-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(3-bromo-2-fluorophenyl)methyl]propan-1-amine
SMILESCCCNC(c1cccc(Br)c1F)C1Cc2ccccc21
InChIInChI=1S/C18H19BrFN/c1-2-10-21-18(14-8-5-9-16(19)17(14)20)15-11-12-6-3-4-7-13(12)15/h3-9,15,18,21H,2,10-11H2,1H3
InChIKeyXNCMEBPYHVACKF-UHFFFAOYSA-N
MW348.26 g/mol
LogP4.97
Rot. Bonds5

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

N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(3-bromo-2-fluorophenyl)methyl]propan-1-amine (PubChem CID 106645627) has the molecular formula C18H19BrFN and a molecular weight of 348.26 g/mol. Its IUPAC name is N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(3-bromo-2-fluorophenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(3-bromo-2-fluorophenyl)methyl]propan-1-amine
PubChem CID106645627
Molecular FormulaC18H19BrFN
Molecular Weight348.26 g/mol
Exact Mass347.07
IUPAC NameN-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(3-bromo-2-fluorophenyl)methyl]propan-1-amine
SMILESCCCNC(c1cccc(Br)c1F)C1Cc2ccccc21
InChIInChI=1S/C18H19BrFN/c1-2-10-21-18(14-8-5-9-16(19)17(14)20)15-11-12-6-3-4-7-13(12)15/h3-9,15,18,21H,2,10-11H2,1H3
InChIKeyXNCMEBPYHVACKF-UHFFFAOYSA-N
XLogP4.97
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.26
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(3-bromo-2-fluorophenyl)methyl]propan-1-amine with MolForge

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Related Compounds

N-[(3-bromo-2-fluorophenyl)-(2-bromophenyl)methyl]propan-1-amine
CID 106645447
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,3-difluorophenyl)-N-methylmethanamine
CID 64984157
N-[(3-bromo-2-fluorophenyl)-(1,4-dithian-2-yl)methyl]propan-1-amine
CID 106645897
N-[(3-bromo-2-fluorophenyl)-(5-methyloxolan-3-yl)methyl]propan-1-amine
CID 106648226
N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2,4,5-trifluorophenyl)methyl]ethanamine
CID 103302514
N-[(3-bromo-2-fluorophenyl)-(2,3-dihydro-1-benzothiophen-2-yl)methyl]ethanamine
CID 106647961
N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl(3,4-dihydro-2H-pyran-6-yl)methyl]propan-1-amine
CID 102647507
N-[1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(4-fluorophenyl)ethyl]propan-1-amine
CID 64984365
N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(1-ethylpyrazol-4-yl)methyl]propan-1-amine
CID 64984223
N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2-ethylpyrazol-3-yl)methyl]propan-1-amine
CID 64984270
1-(3-bromo-2-fluorophenyl)-N-propylpentan-1-amine
CID 106645856
N-[(3-bromo-2-fluorophenyl)-(2-methoxyphenyl)methyl]propan-1-amine
CID 106645250

Frequently Asked Questions

What is the IUPAC name of N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(3-bromo-2-fluorophenyl)methyl]propan-1-amine?
The IUPAC name of N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(3-bromo-2-fluorophenyl)methyl]propan-1-amine (CID 106645627) is N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(3-bromo-2-fluorophenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(3-bromo-2-fluorophenyl)methyl]propan-1-amine?
The canonical SMILES for N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(3-bromo-2-fluorophenyl)methyl]propan-1-amine is CCCNC(c1cccc(Br)c1F)C1Cc2ccccc21.
What is the InChIKey of N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(3-bromo-2-fluorophenyl)methyl]propan-1-amine?
The InChIKey is XNCMEBPYHVACKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrFN/c1-2-10-21-18(14-8-5-9-16(19)17(14)20)15-11-12-6-3-4-7-13(12)15/h3-9,15,18,21H,2,10-11H2,1H3.
What are the key properties of N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(3-bromo-2-fluorophenyl)methyl]propan-1-amine?
N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(3-bromo-2-fluorophenyl)methyl]propan-1-amine has a molecular weight of 348.26 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(3-bromo-2-fluorophenyl)methyl]propan-1-amine is sourced from PubChem (CID 106645627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).