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

C30H31ClF2N2O — CID 139396559

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

6-(3-chloro-2-fluorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-amine (PubChem CID 139396559) has the molecular formula C30H31ClF2N2O and a molecular weight of 509.04 g/mol. Its IUPAC name is 6-(3-chloro-2-fluorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-amine.

Molecular Properties

• Compound Name: 6-(3-chloro-2-fluorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-amine
• PubChem CID: 139396559
• Molecular Formula: C30H31ClF2N2O
• Molecular Weight: 509.04 g/mol
• Exact Mass: 508.21
• IUPAC Name: 6-(3-chloro-2-fluorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-amine
• SMILES: Nc1ccc2c(c1)CCCC(c1cccc(Cl)c1F)=C2c1ccc(OC2CCN(CCCF)C2)cc1
• InChI: InChI=1S/C30H31ClF2N2O/c31-28-7-2-6-27(30(28)33)26-5-1-4-21-18-22(34)10-13-25(21)29(26)20-8-11-23(12-9-20)36-24-14-17-35(19-24)16-3-15-32/h2,6-13,18,24H,1,3-5,14-17,19,34H2
• InChIKey: SHDIPAQUJVQQAD-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 38.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.04
LogP ≤ 5	7.17
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 6-(3-chloro-2-fluorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-amine?

The IUPAC name of 6-(3-chloro-2-fluorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-amine (CID 139396559) is 6-(3-chloro-2-fluorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-amine.

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

The canonical SMILES for 6-(3-chloro-2-fluorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-amine is Nc1ccc2c(c1)CCCC(c1cccc(Cl)c1F)=C2c1ccc(OC2CCN(CCCF)C2)cc1.

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

The InChIKey is SHDIPAQUJVQQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClF2N2O/c31-28-7-2-6-27(30(28)33)26-5-1-4-21-18-22(34)10-13-25(21)29(26)20-8-11-23(12-9-20)36-24-14-17-35(19-24)16-3-15-32/h2,6-13,18,24H,1,3-5,14-17,19,34H2.

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

6-(3-chloro-2-fluorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-amine has a molecular weight of 509.04 g/mol, XLogP of 7.17, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-chloro-2-fluorophenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-amine is sourced from PubChem (CID 139396559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).