6-bromo-N-(1-ethoxycyclopropyl)-2-fluoro-3-phenylmethoxyaniline

C18H19BrFNO2 — CID 169245984

IUPAC6-bromo-N-(1-ethoxycyclopropyl)-2-fluoro-3-phenylmethoxyaniline
SMILESCCOC1(Nc2c(Br)ccc(OCc3ccccc3)c2F)CC1
InChIInChI=1S/C18H19BrFNO2/c1-2-23-18(10-11-18)21-17-14(19)8-9-15(16(17)20)22-12-13-6-4-3-5-7-13/h3-9,21H,2,10-12H2,1H3
InChIKeyVFGYUHGICHTRIR-UHFFFAOYSA-N
MW380.26 g/mol
LogP5.11
Rot. Bonds7

About 6-bromo-N-(1-ethoxycyclopropyl)-2-fluoro-3-phenylmethoxyaniline

6-bromo-N-(1-ethoxycyclopropyl)-2-fluoro-3-phenylmethoxyaniline (PubChem CID 169245984) has the molecular formula C18H19BrFNO2 and a molecular weight of 380.26 g/mol. Its IUPAC name is 6-bromo-N-(1-ethoxycyclopropyl)-2-fluoro-3-phenylmethoxyaniline.

Molecular Properties

Compound Name6-bromo-N-(1-ethoxycyclopropyl)-2-fluoro-3-phenylmethoxyaniline
PubChem CID169245984
Molecular FormulaC18H19BrFNO2
Molecular Weight380.26 g/mol
Exact Mass379.06
IUPAC Name6-bromo-N-(1-ethoxycyclopropyl)-2-fluoro-3-phenylmethoxyaniline
SMILESCCOC1(Nc2c(Br)ccc(OCc3ccccc3)c2F)CC1
InChIInChI=1S/C18H19BrFNO2/c1-2-23-18(10-11-18)21-17-14(19)8-9-15(16(17)20)22-12-13-6-4-3-5-7-13/h3-9,21H,2,10-12H2,1H3
InChIKeyVFGYUHGICHTRIR-UHFFFAOYSA-N
XLogP5.11
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.26
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-(1-ethoxycyclopropyl)-2-fluoro-3-phenylmethoxyaniline?
The IUPAC name of 6-bromo-N-(1-ethoxycyclopropyl)-2-fluoro-3-phenylmethoxyaniline (CID 169245984) is 6-bromo-N-(1-ethoxycyclopropyl)-2-fluoro-3-phenylmethoxyaniline.
What is the SMILES notation for 6-bromo-N-(1-ethoxycyclopropyl)-2-fluoro-3-phenylmethoxyaniline?
The canonical SMILES for 6-bromo-N-(1-ethoxycyclopropyl)-2-fluoro-3-phenylmethoxyaniline is CCOC1(Nc2c(Br)ccc(OCc3ccccc3)c2F)CC1.
What is the InChIKey of 6-bromo-N-(1-ethoxycyclopropyl)-2-fluoro-3-phenylmethoxyaniline?
The InChIKey is VFGYUHGICHTRIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrFNO2/c1-2-23-18(10-11-18)21-17-14(19)8-9-15(16(17)20)22-12-13-6-4-3-5-7-13/h3-9,21H,2,10-12H2,1H3.
What are the key properties of 6-bromo-N-(1-ethoxycyclopropyl)-2-fluoro-3-phenylmethoxyaniline?
6-bromo-N-(1-ethoxycyclopropyl)-2-fluoro-3-phenylmethoxyaniline has a molecular weight of 380.26 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-(1-ethoxycyclopropyl)-2-fluoro-3-phenylmethoxyaniline is sourced from PubChem (CID 169245984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).