2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-fluoro-4-methoxyphenyl)ethanamine

C17H18FNO — CID 105003671

IUPAC2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-fluoro-4-methoxyphenyl)ethanamine
SMILESCOc1ccc(C(N)CC2Cc3ccccc32)cc1F
InChIInChI=1S/C17H18FNO/c1-20-17-7-6-12(9-15(17)18)16(19)10-13-8-11-4-2-3-5-14(11)13/h2-7,9,13,16H,8,10,19H2,1H3
InChIKeyKMNDYFWWJQVZKK-UHFFFAOYSA-N
MW271.34 g/mol
LogP3.56
Rot. Bonds4

About 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-fluoro-4-methoxyphenyl)ethanamine

2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-fluoro-4-methoxyphenyl)ethanamine (PubChem CID 105003671) has the molecular formula C17H18FNO and a molecular weight of 271.34 g/mol. Its IUPAC name is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-fluoro-4-methoxyphenyl)ethanamine.

Molecular Properties

Compound Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-fluoro-4-methoxyphenyl)ethanamine
PubChem CID105003671
Molecular FormulaC17H18FNO
Molecular Weight271.34 g/mol
Exact Mass271.14
IUPAC Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-fluoro-4-methoxyphenyl)ethanamine
SMILESCOc1ccc(C(N)CC2Cc3ccccc32)cc1F
InChIInChI=1S/C17H18FNO/c1-20-17-7-6-12(9-15(17)18)16(19)10-13-8-11-4-2-3-5-14(11)13/h2-7,9,13,16H,8,10,19H2,1H3
InChIKeyKMNDYFWWJQVZKK-UHFFFAOYSA-N
XLogP3.56
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-fluoro-4-methoxyphenyl)ethanamine with MolForge

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Related Compounds

2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-chloro-2-methoxyphenyl)ethanamine
CID 105003464
(1S)-2-cyclopropyl-1-(3-fluoro-4-methoxyphenyl)ethanamine
CID 94248825
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3,4-dichlorophenyl)ethanamine
CID 81491836
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,4,6-trifluorophenyl)ethanamine
CID 105003660
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-fluoro-4-methoxyaniline
CID 66417729
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-[4-(trifluoromethyl)phenyl]ethanamine
CID 105003546
(1R)-2-fluoro-1-(3-fluoro-4-methoxyphenyl)ethanamine;hydrochloride
CID 171220989
(1S)-3-fluoro-1-(3-fluoro-4-methoxyphenyl)propan-1-amine;hydrochloride
CID 171221010
1-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-5-fluorophenyl]propan-2-amine
CID 107700921
1-(3-fluoro-4-methoxyphenyl)-2-morpholin-2-ylethanamine
CID 116941576
3-ethyl-1-(3-fluoro-4-methoxyphenyl)pentan-1-amine
CID 105028399
1-(3-fluoro-4-methoxyphenyl)hexan-1-amine
CID 43474211

Frequently Asked Questions

What is the IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-fluoro-4-methoxyphenyl)ethanamine?
The IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-fluoro-4-methoxyphenyl)ethanamine (CID 105003671) is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-fluoro-4-methoxyphenyl)ethanamine.
What is the SMILES notation for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-fluoro-4-methoxyphenyl)ethanamine?
The canonical SMILES for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-fluoro-4-methoxyphenyl)ethanamine is COc1ccc(C(N)CC2Cc3ccccc32)cc1F.
What is the InChIKey of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-fluoro-4-methoxyphenyl)ethanamine?
The InChIKey is KMNDYFWWJQVZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO/c1-20-17-7-6-12(9-15(17)18)16(19)10-13-8-11-4-2-3-5-14(11)13/h2-7,9,13,16H,8,10,19H2,1H3.
What are the key properties of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-fluoro-4-methoxyphenyl)ethanamine?
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-fluoro-4-methoxyphenyl)ethanamine has a molecular weight of 271.34 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-fluoro-4-methoxyphenyl)ethanamine is sourced from PubChem (CID 105003671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).