3-fluoro-1-methoxy-1-[4-[1-methoxy-5-(methoxymethyl)-1H-pyrrol-1-ium-2-yl]phenyl]propan-2-amine

C17H24FN2O3+ — CID 145467716

IUPAC3-fluoro-1-methoxy-1-[4-[1-methoxy-5-(methoxymethyl)-1H-pyrrol-1-ium-2-yl]phenyl]propan-2-amine
SMILESCOCC1=CC=C(c2ccc(C(OC)C(N)CF)cc2)[NH+]1OC
InChIInChI=1S/C17H23FN2O3/c1-21-11-14-8-9-16(20(14)23-3)12-4-6-13(7-5-12)17(22-2)15(19)10-18/h4-9,15,17H,10-11,19H2,1-3H3/p+1
InChIKeyUHIVZHCXCSYSDB-UHFFFAOYSA-O
MW323.39 g/mol
LogP1.00
Rot. Bonds8

About 3-fluoro-1-methoxy-1-[4-[1-methoxy-5-(methoxymethyl)-1H-pyrrol-1-ium-2-yl]phenyl]propan-2-amine

3-fluoro-1-methoxy-1-[4-[1-methoxy-5-(methoxymethyl)-1H-pyrrol-1-ium-2-yl]phenyl]propan-2-amine (PubChem CID 145467716) has the molecular formula C17H24FN2O3+ and a molecular weight of 323.39 g/mol. Its IUPAC name is 3-fluoro-1-methoxy-1-[4-[1-methoxy-5-(methoxymethyl)-1H-pyrrol-1-ium-2-yl]phenyl]propan-2-amine.

Molecular Properties

Compound Name3-fluoro-1-methoxy-1-[4-[1-methoxy-5-(methoxymethyl)-1H-pyrrol-1-ium-2-yl]phenyl]propan-2-amine
PubChem CID145467716
Molecular FormulaC17H24FN2O3+
Molecular Weight323.39 g/mol
Exact Mass323.18
IUPAC Name3-fluoro-1-methoxy-1-[4-[1-methoxy-5-(methoxymethyl)-1H-pyrrol-1-ium-2-yl]phenyl]propan-2-amine
SMILESCOCC1=CC=C(c2ccc(C(OC)C(N)CF)cc2)[NH+]1OC
InChIInChI=1S/C17H23FN2O3/c1-21-11-14-8-9-16(20(14)23-3)12-4-6-13(7-5-12)17(22-2)15(19)10-18/h4-9,15,17H,10-11,19H2,1-3H3/p+1
InChIKeyUHIVZHCXCSYSDB-UHFFFAOYSA-O
XLogP1.00
TPSA58.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-methoxy-1-[4-[1-methoxy-5-(methoxymethyl)-1H-pyrrol-1-ium-2-yl]phenyl]propan-2-amine?
The IUPAC name of 3-fluoro-1-methoxy-1-[4-[1-methoxy-5-(methoxymethyl)-1H-pyrrol-1-ium-2-yl]phenyl]propan-2-amine (CID 145467716) is 3-fluoro-1-methoxy-1-[4-[1-methoxy-5-(methoxymethyl)-1H-pyrrol-1-ium-2-yl]phenyl]propan-2-amine.
What is the SMILES notation for 3-fluoro-1-methoxy-1-[4-[1-methoxy-5-(methoxymethyl)-1H-pyrrol-1-ium-2-yl]phenyl]propan-2-amine?
The canonical SMILES for 3-fluoro-1-methoxy-1-[4-[1-methoxy-5-(methoxymethyl)-1H-pyrrol-1-ium-2-yl]phenyl]propan-2-amine is COCC1=CC=C(c2ccc(C(OC)C(N)CF)cc2)[NH+]1OC.
What is the InChIKey of 3-fluoro-1-methoxy-1-[4-[1-methoxy-5-(methoxymethyl)-1H-pyrrol-1-ium-2-yl]phenyl]propan-2-amine?
The InChIKey is UHIVZHCXCSYSDB-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H23FN2O3/c1-21-11-14-8-9-16(20(14)23-3)12-4-6-13(7-5-12)17(22-2)15(19)10-18/h4-9,15,17H,10-11,19H2,1-3H3/p+1.
What are the key properties of 3-fluoro-1-methoxy-1-[4-[1-methoxy-5-(methoxymethyl)-1H-pyrrol-1-ium-2-yl]phenyl]propan-2-amine?
3-fluoro-1-methoxy-1-[4-[1-methoxy-5-(methoxymethyl)-1H-pyrrol-1-ium-2-yl]phenyl]propan-2-amine has a molecular weight of 323.39 g/mol, XLogP of 1.00, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-methoxy-1-[4-[1-methoxy-5-(methoxymethyl)-1H-pyrrol-1-ium-2-yl]phenyl]propan-2-amine is sourced from PubChem (CID 145467716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).