[4-[2-fluoro-7-(1-methoxyethenyl)naphthalen-1-yl]cyclohexa-1,3-dien-1-yl]methanamine

C20H20FNO — CID 70227326

IUPAC[4-[2-fluoro-7-(1-methoxyethenyl)naphthalen-1-yl]cyclohexa-1,3-dien-1-yl]methanamine
SMILESC=C(OC)c1ccc2ccc(F)c(C3=CC=C(CN)CC3)c2c1
InChIInChI=1S/C20H20FNO/c1-13(23-2)17-8-7-15-9-10-19(21)20(18(15)11-17)16-5-3-14(12-22)4-6-16/h3,5,7-11H,1,4,6,12,22H2,2H3
InChIKeyICCYTIPFMSWJML-UHFFFAOYSA-N
MW309.38 g/mol
LogP4.66
Rot. Bonds4

About [4-[2-fluoro-7-(1-methoxyethenyl)naphthalen-1-yl]cyclohexa-1,3-dien-1-yl]methanamine

[4-[2-fluoro-7-(1-methoxyethenyl)naphthalen-1-yl]cyclohexa-1,3-dien-1-yl]methanamine (PubChem CID 70227326) has the molecular formula C20H20FNO and a molecular weight of 309.38 g/mol. Its IUPAC name is [4-[2-fluoro-7-(1-methoxyethenyl)naphthalen-1-yl]cyclohexa-1,3-dien-1-yl]methanamine.

Molecular Properties

Compound Name[4-[2-fluoro-7-(1-methoxyethenyl)naphthalen-1-yl]cyclohexa-1,3-dien-1-yl]methanamine
PubChem CID70227326
Molecular FormulaC20H20FNO
Molecular Weight309.38 g/mol
Exact Mass309.15
IUPAC Name[4-[2-fluoro-7-(1-methoxyethenyl)naphthalen-1-yl]cyclohexa-1,3-dien-1-yl]methanamine
SMILESC=C(OC)c1ccc2ccc(F)c(C3=CC=C(CN)CC3)c2c1
InChIInChI=1S/C20H20FNO/c1-13(23-2)17-8-7-15-9-10-19(21)20(18(15)11-17)16-5-3-14(12-22)4-6-16/h3,5,7-11H,1,4,6,12,22H2,2H3
InChIKeyICCYTIPFMSWJML-UHFFFAOYSA-N
XLogP4.66
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.38
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2-fluoro-7-(1-methoxyethenyl)naphthalen-1-yl]cyclohexa-1,3-dien-1-yl]methanamine?
The IUPAC name of [4-[2-fluoro-7-(1-methoxyethenyl)naphthalen-1-yl]cyclohexa-1,3-dien-1-yl]methanamine (CID 70227326) is [4-[2-fluoro-7-(1-methoxyethenyl)naphthalen-1-yl]cyclohexa-1,3-dien-1-yl]methanamine.
What is the SMILES notation for [4-[2-fluoro-7-(1-methoxyethenyl)naphthalen-1-yl]cyclohexa-1,3-dien-1-yl]methanamine?
The canonical SMILES for [4-[2-fluoro-7-(1-methoxyethenyl)naphthalen-1-yl]cyclohexa-1,3-dien-1-yl]methanamine is C=C(OC)c1ccc2ccc(F)c(C3=CC=C(CN)CC3)c2c1.
What is the InChIKey of [4-[2-fluoro-7-(1-methoxyethenyl)naphthalen-1-yl]cyclohexa-1,3-dien-1-yl]methanamine?
The InChIKey is ICCYTIPFMSWJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO/c1-13(23-2)17-8-7-15-9-10-19(21)20(18(15)11-17)16-5-3-14(12-22)4-6-16/h3,5,7-11H,1,4,6,12,22H2,2H3.
What are the key properties of [4-[2-fluoro-7-(1-methoxyethenyl)naphthalen-1-yl]cyclohexa-1,3-dien-1-yl]methanamine?
[4-[2-fluoro-7-(1-methoxyethenyl)naphthalen-1-yl]cyclohexa-1,3-dien-1-yl]methanamine has a molecular weight of 309.38 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-fluoro-7-(1-methoxyethenyl)naphthalen-1-yl]cyclohexa-1,3-dien-1-yl]methanamine is sourced from PubChem (CID 70227326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).