N-(5-fluoro-2-methylphenyl)-3,4-dihydro-1H-isochromen-4-amine

C16H16FNO — CID 107148821

IUPACN-(5-fluoro-2-methylphenyl)-3,4-dihydro-1H-isochromen-4-amine
SMILESCc1ccc(F)cc1NC1COCc2ccccc21
InChIInChI=1S/C16H16FNO/c1-11-6-7-13(17)8-15(11)18-16-10-19-9-12-4-2-3-5-14(12)16/h2-8,16,18H,9-10H2,1H3
InChIKeyGRVBXDQQAUAYFK-UHFFFAOYSA-N
MW257.31 g/mol
LogP3.82
Rot. Bonds2

About N-(5-fluoro-2-methylphenyl)-3,4-dihydro-1H-isochromen-4-amine

N-(5-fluoro-2-methylphenyl)-3,4-dihydro-1H-isochromen-4-amine (PubChem CID 107148821) has the molecular formula C16H16FNO and a molecular weight of 257.31 g/mol. Its IUPAC name is N-(5-fluoro-2-methylphenyl)-3,4-dihydro-1H-isochromen-4-amine.

Molecular Properties

Compound NameN-(5-fluoro-2-methylphenyl)-3,4-dihydro-1H-isochromen-4-amine
PubChem CID107148821
Molecular FormulaC16H16FNO
Molecular Weight257.31 g/mol
Exact Mass257.12
IUPAC NameN-(5-fluoro-2-methylphenyl)-3,4-dihydro-1H-isochromen-4-amine
SMILESCc1ccc(F)cc1NC1COCc2ccccc21
InChIInChI=1S/C16H16FNO/c1-11-6-7-13(17)8-15(11)18-16-10-19-9-12-4-2-3-5-14(12)16/h2-8,16,18H,9-10H2,1H3
InChIKeyGRVBXDQQAUAYFK-UHFFFAOYSA-N
XLogP3.82
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(5-fluoro-2-methylphenyl)-3,4-dihydro-1H-isochromen-4-amine?
The IUPAC name of N-(5-fluoro-2-methylphenyl)-3,4-dihydro-1H-isochromen-4-amine (CID 107148821) is N-(5-fluoro-2-methylphenyl)-3,4-dihydro-1H-isochromen-4-amine.
What is the SMILES notation for N-(5-fluoro-2-methylphenyl)-3,4-dihydro-1H-isochromen-4-amine?
The canonical SMILES for N-(5-fluoro-2-methylphenyl)-3,4-dihydro-1H-isochromen-4-amine is Cc1ccc(F)cc1NC1COCc2ccccc21.
What is the InChIKey of N-(5-fluoro-2-methylphenyl)-3,4-dihydro-1H-isochromen-4-amine?
The InChIKey is GRVBXDQQAUAYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO/c1-11-6-7-13(17)8-15(11)18-16-10-19-9-12-4-2-3-5-14(12)16/h2-8,16,18H,9-10H2,1H3.
What are the key properties of N-(5-fluoro-2-methylphenyl)-3,4-dihydro-1H-isochromen-4-amine?
N-(5-fluoro-2-methylphenyl)-3,4-dihydro-1H-isochromen-4-amine has a molecular weight of 257.31 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-fluoro-2-methylphenyl)-3,4-dihydro-1H-isochromen-4-amine is sourced from PubChem (CID 107148821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).