3-(3,4-difluorophenyl)-N-ethylprop-2-en-1-amine

C11H13F2N — CID 79347465

IUPAC3-(3,4-difluorophenyl)-N-ethylprop-2-en-1-amine
SMILESCCNCC=Cc1ccc(F)c(F)c1
InChIInChI=1S/C11H13F2N/c1-2-14-7-3-4-9-5-6-10(12)11(13)8-9/h3-6,8,14H,2,7H2,1H3
InChIKeyVWMBUZSPJBVUGN-UHFFFAOYSA-N
MW197.23 g/mol
LogP2.59
Rot. Bonds4

About 3-(3,4-difluorophenyl)-N-ethylprop-2-en-1-amine

3-(3,4-difluorophenyl)-N-ethylprop-2-en-1-amine (PubChem CID 79347465) has the molecular formula C11H13F2N and a molecular weight of 197.23 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)-N-ethylprop-2-en-1-amine.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)-N-ethylprop-2-en-1-amine
PubChem CID79347465
Molecular FormulaC11H13F2N
Molecular Weight197.23 g/mol
Exact Mass197.10
IUPAC Name3-(3,4-difluorophenyl)-N-ethylprop-2-en-1-amine
SMILESCCNCC=Cc1ccc(F)c(F)c1
InChIInChI=1S/C11H13F2N/c1-2-14-7-3-4-9-5-6-10(12)11(13)8-9/h3-6,8,14H,2,7H2,1H3
InChIKeyVWMBUZSPJBVUGN-UHFFFAOYSA-N
XLogP2.59
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)-N-ethylprop-2-en-1-amine?
The IUPAC name of 3-(3,4-difluorophenyl)-N-ethylprop-2-en-1-amine (CID 79347465) is 3-(3,4-difluorophenyl)-N-ethylprop-2-en-1-amine.
What is the SMILES notation for 3-(3,4-difluorophenyl)-N-ethylprop-2-en-1-amine?
The canonical SMILES for 3-(3,4-difluorophenyl)-N-ethylprop-2-en-1-amine is CCNCC=Cc1ccc(F)c(F)c1.
What is the InChIKey of 3-(3,4-difluorophenyl)-N-ethylprop-2-en-1-amine?
The InChIKey is VWMBUZSPJBVUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2N/c1-2-14-7-3-4-9-5-6-10(12)11(13)8-9/h3-6,8,14H,2,7H2,1H3.
What are the key properties of 3-(3,4-difluorophenyl)-N-ethylprop-2-en-1-amine?
3-(3,4-difluorophenyl)-N-ethylprop-2-en-1-amine has a molecular weight of 197.23 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)-N-ethylprop-2-en-1-amine is sourced from PubChem (CID 79347465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).