(E)-1-[(2-bromo-4-fluoro-7-methoxy-9H-xanthen-9-yl)methoxy]but-1-en-1-amine

C19H19BrFNO3 — CID 144628582

IUPAC(E)-1-[(2-bromo-4-fluoro-7-methoxy-9H-xanthen-9-yl)methoxy]but-1-en-1-amine
SMILESCC/C=C(\N)OCC1c2cc(OC)ccc2Oc2c(F)cc(Br)cc21
InChIInChI=1S/C19H19BrFNO3/c1-3-4-18(22)24-10-15-13-9-12(23-2)5-6-17(13)25-19-14(15)7-11(20)8-16(19)21/h4-9,15H,3,10,22H2,1-2H3/b18-4+
InChIKeySIRBYANHBFUUIJ-JJPRUIFNSA-N
MW408.27 g/mol
LogP5.06
Rot. Bonds5

About (E)-1-[(2-bromo-4-fluoro-7-methoxy-9H-xanthen-9-yl)methoxy]but-1-en-1-amine

(E)-1-[(2-bromo-4-fluoro-7-methoxy-9H-xanthen-9-yl)methoxy]but-1-en-1-amine (PubChem CID 144628582) has the molecular formula C19H19BrFNO3 and a molecular weight of 408.27 g/mol. Its IUPAC name is (E)-1-[(2-bromo-4-fluoro-7-methoxy-9H-xanthen-9-yl)methoxy]but-1-en-1-amine.

Molecular Properties

Compound Name(E)-1-[(2-bromo-4-fluoro-7-methoxy-9H-xanthen-9-yl)methoxy]but-1-en-1-amine
PubChem CID144628582
Molecular FormulaC19H19BrFNO3
Molecular Weight408.27 g/mol
Exact Mass407.05
IUPAC Name(E)-1-[(2-bromo-4-fluoro-7-methoxy-9H-xanthen-9-yl)methoxy]but-1-en-1-amine
SMILESCC/C=C(\N)OCC1c2cc(OC)ccc2Oc2c(F)cc(Br)cc21
InChIInChI=1S/C19H19BrFNO3/c1-3-4-18(22)24-10-15-13-9-12(23-2)5-6-17(13)25-19-14(15)7-11(20)8-16(19)21/h4-9,15H,3,10,22H2,1-2H3/b18-4+
InChIKeySIRBYANHBFUUIJ-JJPRUIFNSA-N
XLogP5.06
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.27
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-1-[(2-bromo-4-fluoro-7-methoxy-9H-xanthen-9-yl)methoxy]but-1-en-1-amine with MolForge

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Launch Full Analysis

Related Compounds

[(9R)-7-bromo-3-fluoro-2-hydroxy-9H-xanthen-9-yl]methyl carbamimidate
CID 143958057
9H-fluoren-9-ylmethyl acetate;2-methoxy-9-methyl-9H-xanthene
CID 91286921
(4-bromo-2-fluorophenyl)-(2-chloro-4-methoxyphenyl)methanone
CID 43561646
2'-bromo-4'-fluoro-7'-methoxyspiro[morpholine-5,9'-xanthene]-3-one
CID 77292419
1-(4-bromo-2,6-difluorophenyl)-2-(2-bromo-5-methoxyphenyl)ethanamine
CID 115862408
(2-amino-7-methoxy-9H-fluoren-9-yl)methyl acetate
CID 90974538
(4S)-2-(3,5-dibromo-2-pyridinyl)-6-methoxy-3,4-dihydro-2H-chromen-4-amine
CID 104946759
2-ethyl-6-methoxy-3,4-dihydro-2H-chromen-4-amine
CID 114709859
2-(4-bromo-2-chlorophenyl)-6-methoxy-3,4-dihydro-2H-chromen-4-amine
CID 114709925
(4S)-2-(2-bromo-4-chlorophenyl)-6-methoxy-3,4-dihydro-2H-chromen-4-amine
CID 104946930
[(4-bromo-2,6-difluorophenyl)-(2-fluoro-4-methoxyphenyl)methyl]hydrazine
CID 103397835
1-(2-fluoro-4-methoxyphenyl)-2-methoxybutan-1-amine
CID 103395841

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(2-bromo-4-fluoro-7-methoxy-9H-xanthen-9-yl)methoxy]but-1-en-1-amine?
The IUPAC name of (E)-1-[(2-bromo-4-fluoro-7-methoxy-9H-xanthen-9-yl)methoxy]but-1-en-1-amine (CID 144628582) is (E)-1-[(2-bromo-4-fluoro-7-methoxy-9H-xanthen-9-yl)methoxy]but-1-en-1-amine.
What is the SMILES notation for (E)-1-[(2-bromo-4-fluoro-7-methoxy-9H-xanthen-9-yl)methoxy]but-1-en-1-amine?
The canonical SMILES for (E)-1-[(2-bromo-4-fluoro-7-methoxy-9H-xanthen-9-yl)methoxy]but-1-en-1-amine is CC/C=C(\N)OCC1c2cc(OC)ccc2Oc2c(F)cc(Br)cc21.
What is the InChIKey of (E)-1-[(2-bromo-4-fluoro-7-methoxy-9H-xanthen-9-yl)methoxy]but-1-en-1-amine?
The InChIKey is SIRBYANHBFUUIJ-JJPRUIFNSA-N. The full InChI is InChI=1S/C19H19BrFNO3/c1-3-4-18(22)24-10-15-13-9-12(23-2)5-6-17(13)25-19-14(15)7-11(20)8-16(19)21/h4-9,15H,3,10,22H2,1-2H3/b18-4+.
What are the key properties of (E)-1-[(2-bromo-4-fluoro-7-methoxy-9H-xanthen-9-yl)methoxy]but-1-en-1-amine?
(E)-1-[(2-bromo-4-fluoro-7-methoxy-9H-xanthen-9-yl)methoxy]but-1-en-1-amine has a molecular weight of 408.27 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(2-bromo-4-fluoro-7-methoxy-9H-xanthen-9-yl)methoxy]but-1-en-1-amine is sourced from PubChem (CID 144628582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).