1-fluoro-6-(2-fluoro-4-methylphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-amine

C31H33F3N2O — CID 139396546

About 1-fluoro-6-(2-fluoro-4-methylphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-amine

1-fluoro-6-(2-fluoro-4-methylphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-amine (PubChem CID 139396546) has the molecular formula C31H33F3N2O and a molecular weight of 506.61 g/mol. Its IUPAC name is 1-fluoro-6-(2-fluoro-4-methylphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-amine.

Molecular Properties

• Compound Name: 1-fluoro-6-(2-fluoro-4-methylphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-amine
• PubChem CID: 139396546
• Molecular Formula: C31H33F3N2O
• Molecular Weight: 506.61 g/mol
• Exact Mass: 506.25
• IUPAC Name: 1-fluoro-6-(2-fluoro-4-methylphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-amine
• SMILES: Cc1ccc(C2=C(c3ccc(O[C@H]4CCN(CCCF)C4)cc3)c3ccc(N)c(F)c3CCC2)c(F)c1
• InChI: InChI=1S/C31H33F3N2O/c1-20-6-11-24(28(33)18-20)25-4-2-5-27-26(12-13-29(35)31(27)34)30(25)21-7-9-22(10-8-21)37-23-14-17-36(19-23)16-3-15-32/h6-13,18,23H,2-5,14-17,19,35H2,1H3/t23-/m0/s1
• InChIKey: VOAWTHJNTPCIJH-QHCPKHFHSA-N
• XLogP: 6.96
• TPSA: 38.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.61
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-6-(2-fluoro-4-methylphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-amine?

The IUPAC name of 1-fluoro-6-(2-fluoro-4-methylphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-amine (CID 139396546) is 1-fluoro-6-(2-fluoro-4-methylphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-amine.

What is the SMILES notation for 1-fluoro-6-(2-fluoro-4-methylphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-amine?

The canonical SMILES for 1-fluoro-6-(2-fluoro-4-methylphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-amine is Cc1ccc(C2=C(c3ccc(O[C@H]4CCN(CCCF)C4)cc3)c3ccc(N)c(F)c3CCC2)c(F)c1.

What is the InChIKey of 1-fluoro-6-(2-fluoro-4-methylphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-amine?

The InChIKey is VOAWTHJNTPCIJH-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H33F3N2O/c1-20-6-11-24(28(33)18-20)25-4-2-5-27-26(12-13-29(35)31(27)34)30(25)21-7-9-22(10-8-21)37-23-14-17-36(19-23)16-3-15-32/h6-13,18,23H,2-5,14-17,19,35H2,1H3/t23-/m0/s1.

What are the key properties of 1-fluoro-6-(2-fluoro-4-methylphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-amine?

1-fluoro-6-(2-fluoro-4-methylphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-amine has a molecular weight of 506.61 g/mol, XLogP of 6.96, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-fluoro-6-(2-fluoro-4-methylphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-amine is sourced from PubChem (CID 139396546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).