(E)-3-[2-(cyclopropylmethoxy)-5-fluorophenyl]prop-2-en-1-amine

C13H16FNO — CID 117315957

IUPAC(E)-3-[2-(cyclopropylmethoxy)-5-fluorophenyl]prop-2-en-1-amine
SMILESNC/C=C/c1cc(F)ccc1OCC1CC1
InChIInChI=1S/C13H16FNO/c14-12-5-6-13(16-9-10-3-4-10)11(8-12)2-1-7-15/h1-2,5-6,8,10H,3-4,7,9,15H2/b2-1+
InChIKeyVAOPKDQQIGUHAT-OWOJBTEDSA-N
MW221.28 g/mol
LogP2.59
Rot. Bonds5

About (E)-3-[2-(cyclopropylmethoxy)-5-fluorophenyl]prop-2-en-1-amine

(E)-3-[2-(cyclopropylmethoxy)-5-fluorophenyl]prop-2-en-1-amine (PubChem CID 117315957) has the molecular formula C13H16FNO and a molecular weight of 221.28 g/mol. Its IUPAC name is (E)-3-[2-(cyclopropylmethoxy)-5-fluorophenyl]prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-[2-(cyclopropylmethoxy)-5-fluorophenyl]prop-2-en-1-amine
PubChem CID117315957
Molecular FormulaC13H16FNO
Molecular Weight221.28 g/mol
Exact Mass221.12
IUPAC Name(E)-3-[2-(cyclopropylmethoxy)-5-fluorophenyl]prop-2-en-1-amine
SMILESNC/C=C/c1cc(F)ccc1OCC1CC1
InChIInChI=1S/C13H16FNO/c14-12-5-6-13(16-9-10-3-4-10)11(8-12)2-1-7-15/h1-2,5-6,8,10H,3-4,7,9,15H2/b2-1+
InChIKeyVAOPKDQQIGUHAT-OWOJBTEDSA-N
XLogP2.59
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(cyclopropylmethoxy)-5-fluorophenyl]prop-2-en-1-amine?
The IUPAC name of (E)-3-[2-(cyclopropylmethoxy)-5-fluorophenyl]prop-2-en-1-amine (CID 117315957) is (E)-3-[2-(cyclopropylmethoxy)-5-fluorophenyl]prop-2-en-1-amine.
What is the SMILES notation for (E)-3-[2-(cyclopropylmethoxy)-5-fluorophenyl]prop-2-en-1-amine?
The canonical SMILES for (E)-3-[2-(cyclopropylmethoxy)-5-fluorophenyl]prop-2-en-1-amine is NC/C=C/c1cc(F)ccc1OCC1CC1.
What is the InChIKey of (E)-3-[2-(cyclopropylmethoxy)-5-fluorophenyl]prop-2-en-1-amine?
The InChIKey is VAOPKDQQIGUHAT-OWOJBTEDSA-N. The full InChI is InChI=1S/C13H16FNO/c14-12-5-6-13(16-9-10-3-4-10)11(8-12)2-1-7-15/h1-2,5-6,8,10H,3-4,7,9,15H2/b2-1+.
What are the key properties of (E)-3-[2-(cyclopropylmethoxy)-5-fluorophenyl]prop-2-en-1-amine?
(E)-3-[2-(cyclopropylmethoxy)-5-fluorophenyl]prop-2-en-1-amine has a molecular weight of 221.28 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(cyclopropylmethoxy)-5-fluorophenyl]prop-2-en-1-amine is sourced from PubChem (CID 117315957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).