(E)-3-(2,4-difluoro-5-propan-2-ylphenyl)prop-2-en-1-amine

C12H15F2N — CID 117301557

IUPAC(E)-3-(2,4-difluoro-5-propan-2-ylphenyl)prop-2-en-1-amine
SMILESCC(C)c1cc(/C=C/CN)c(F)cc1F
InChIInChI=1S/C12H15F2N/c1-8(2)10-6-9(4-3-5-15)11(13)7-12(10)14/h3-4,6-8H,5,15H2,1-2H3/b4-3+
InChIKeyUVMCSPVDDRGHQA-ONEGZZNKSA-N
MW211.25 g/mol
LogP3.06
Rot. Bonds3

About (E)-3-(2,4-difluoro-5-propan-2-ylphenyl)prop-2-en-1-amine

(E)-3-(2,4-difluoro-5-propan-2-ylphenyl)prop-2-en-1-amine (PubChem CID 117301557) has the molecular formula C12H15F2N and a molecular weight of 211.25 g/mol. Its IUPAC name is (E)-3-(2,4-difluoro-5-propan-2-ylphenyl)prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-(2,4-difluoro-5-propan-2-ylphenyl)prop-2-en-1-amine
PubChem CID117301557
Molecular FormulaC12H15F2N
Molecular Weight211.25 g/mol
Exact Mass211.12
IUPAC Name(E)-3-(2,4-difluoro-5-propan-2-ylphenyl)prop-2-en-1-amine
SMILESCC(C)c1cc(/C=C/CN)c(F)cc1F
InChIInChI=1S/C12H15F2N/c1-8(2)10-6-9(4-3-5-15)11(13)7-12(10)14/h3-4,6-8H,5,15H2,1-2H3/b4-3+
InChIKeyUVMCSPVDDRGHQA-ONEGZZNKSA-N
XLogP3.06
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.25
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,4-difluoro-5-propan-2-ylphenyl)prop-2-en-1-amine?
The IUPAC name of (E)-3-(2,4-difluoro-5-propan-2-ylphenyl)prop-2-en-1-amine (CID 117301557) is (E)-3-(2,4-difluoro-5-propan-2-ylphenyl)prop-2-en-1-amine.
What is the SMILES notation for (E)-3-(2,4-difluoro-5-propan-2-ylphenyl)prop-2-en-1-amine?
The canonical SMILES for (E)-3-(2,4-difluoro-5-propan-2-ylphenyl)prop-2-en-1-amine is CC(C)c1cc(/C=C/CN)c(F)cc1F.
What is the InChIKey of (E)-3-(2,4-difluoro-5-propan-2-ylphenyl)prop-2-en-1-amine?
The InChIKey is UVMCSPVDDRGHQA-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H15F2N/c1-8(2)10-6-9(4-3-5-15)11(13)7-12(10)14/h3-4,6-8H,5,15H2,1-2H3/b4-3+.
What are the key properties of (E)-3-(2,4-difluoro-5-propan-2-ylphenyl)prop-2-en-1-amine?
(E)-3-(2,4-difluoro-5-propan-2-ylphenyl)prop-2-en-1-amine has a molecular weight of 211.25 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,4-difluoro-5-propan-2-ylphenyl)prop-2-en-1-amine is sourced from PubChem (CID 117301557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).