2-fluoro-4-(4-propan-2-yloxyphenoxy)but-2-en-1-amine

C13H18FNO2 — CID 91495363

IUPAC2-fluoro-4-(4-propan-2-yloxyphenoxy)but-2-en-1-amine
SMILESCC(C)Oc1ccc(OCC=C(F)CN)cc1
InChIInChI=1S/C13H18FNO2/c1-10(2)17-13-5-3-12(4-6-13)16-8-7-11(14)9-15/h3-7,10H,8-9,15H2,1-2H3
InChIKeyXKXLQJWRFDCHKO-UHFFFAOYSA-N
MW239.29 g/mol
LogP2.66
Rot. Bonds6

About 2-fluoro-4-(4-propan-2-yloxyphenoxy)but-2-en-1-amine

2-fluoro-4-(4-propan-2-yloxyphenoxy)but-2-en-1-amine (PubChem CID 91495363) has the molecular formula C13H18FNO2 and a molecular weight of 239.29 g/mol. Its IUPAC name is 2-fluoro-4-(4-propan-2-yloxyphenoxy)but-2-en-1-amine.

Molecular Properties

Compound Name2-fluoro-4-(4-propan-2-yloxyphenoxy)but-2-en-1-amine
PubChem CID91495363
Molecular FormulaC13H18FNO2
Molecular Weight239.29 g/mol
Exact Mass239.13
IUPAC Name2-fluoro-4-(4-propan-2-yloxyphenoxy)but-2-en-1-amine
SMILESCC(C)Oc1ccc(OCC=C(F)CN)cc1
InChIInChI=1S/C13H18FNO2/c1-10(2)17-13-5-3-12(4-6-13)16-8-7-11(14)9-15/h3-7,10H,8-9,15H2,1-2H3
InChIKeyXKXLQJWRFDCHKO-UHFFFAOYSA-N
XLogP2.66
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(4-propan-2-yloxyphenoxy)but-2-en-1-amine?
The IUPAC name of 2-fluoro-4-(4-propan-2-yloxyphenoxy)but-2-en-1-amine (CID 91495363) is 2-fluoro-4-(4-propan-2-yloxyphenoxy)but-2-en-1-amine.
What is the SMILES notation for 2-fluoro-4-(4-propan-2-yloxyphenoxy)but-2-en-1-amine?
The canonical SMILES for 2-fluoro-4-(4-propan-2-yloxyphenoxy)but-2-en-1-amine is CC(C)Oc1ccc(OCC=C(F)CN)cc1.
What is the InChIKey of 2-fluoro-4-(4-propan-2-yloxyphenoxy)but-2-en-1-amine?
The InChIKey is XKXLQJWRFDCHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2/c1-10(2)17-13-5-3-12(4-6-13)16-8-7-11(14)9-15/h3-7,10H,8-9,15H2,1-2H3.
What are the key properties of 2-fluoro-4-(4-propan-2-yloxyphenoxy)but-2-en-1-amine?
2-fluoro-4-(4-propan-2-yloxyphenoxy)but-2-en-1-amine has a molecular weight of 239.29 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(4-propan-2-yloxyphenoxy)but-2-en-1-amine is sourced from PubChem (CID 91495363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).