1-[8-(4-fluorophenyl)-3,4-dihydro-1H-isochromen-4-yl]-N-methylmethanamine

C17H18FNO — CID 171496615

IUPAC1-[8-(4-fluorophenyl)-3,4-dihydro-1H-isochromen-4-yl]-N-methylmethanamine
SMILESCNCC1COCc2c(-c3ccc(F)cc3)cccc21
InChIInChI=1S/C17H18FNO/c1-19-9-13-10-20-11-17-15(3-2-4-16(13)17)12-5-7-14(18)8-6-12/h2-8,13,19H,9-11H2,1H3
InChIKeyRHCCIDNKHPBMGZ-UHFFFAOYSA-N
MW271.34 g/mol
LogP3.33
Rot. Bonds3

About 1-[8-(4-fluorophenyl)-3,4-dihydro-1H-isochromen-4-yl]-N-methylmethanamine

1-[8-(4-fluorophenyl)-3,4-dihydro-1H-isochromen-4-yl]-N-methylmethanamine (PubChem CID 171496615) has the molecular formula C17H18FNO and a molecular weight of 271.34 g/mol. Its IUPAC name is 1-[8-(4-fluorophenyl)-3,4-dihydro-1H-isochromen-4-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[8-(4-fluorophenyl)-3,4-dihydro-1H-isochromen-4-yl]-N-methylmethanamine
PubChem CID171496615
Molecular FormulaC17H18FNO
Molecular Weight271.34 g/mol
Exact Mass271.14
IUPAC Name1-[8-(4-fluorophenyl)-3,4-dihydro-1H-isochromen-4-yl]-N-methylmethanamine
SMILESCNCC1COCc2c(-c3ccc(F)cc3)cccc21
InChIInChI=1S/C17H18FNO/c1-19-9-13-10-20-11-17-15(3-2-4-16(13)17)12-5-7-14(18)8-6-12/h2-8,13,19H,9-11H2,1H3
InChIKeyRHCCIDNKHPBMGZ-UHFFFAOYSA-N
XLogP3.33
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[8-(4-fluorophenyl)-3,4-dihydro-1H-isochromen-4-yl]-N-methylmethanamine?
The IUPAC name of 1-[8-(4-fluorophenyl)-3,4-dihydro-1H-isochromen-4-yl]-N-methylmethanamine (CID 171496615) is 1-[8-(4-fluorophenyl)-3,4-dihydro-1H-isochromen-4-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[8-(4-fluorophenyl)-3,4-dihydro-1H-isochromen-4-yl]-N-methylmethanamine?
The canonical SMILES for 1-[8-(4-fluorophenyl)-3,4-dihydro-1H-isochromen-4-yl]-N-methylmethanamine is CNCC1COCc2c(-c3ccc(F)cc3)cccc21.
What is the InChIKey of 1-[8-(4-fluorophenyl)-3,4-dihydro-1H-isochromen-4-yl]-N-methylmethanamine?
The InChIKey is RHCCIDNKHPBMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO/c1-19-9-13-10-20-11-17-15(3-2-4-16(13)17)12-5-7-14(18)8-6-12/h2-8,13,19H,9-11H2,1H3.
What are the key properties of 1-[8-(4-fluorophenyl)-3,4-dihydro-1H-isochromen-4-yl]-N-methylmethanamine?
1-[8-(4-fluorophenyl)-3,4-dihydro-1H-isochromen-4-yl]-N-methylmethanamine has a molecular weight of 271.34 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-(4-fluorophenyl)-3,4-dihydro-1H-isochromen-4-yl]-N-methylmethanamine is sourced from PubChem (CID 171496615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).