(E)-4-(3,4-difluorophenyl)-3-methylbut-3-en-2-amine

C11H13F2N — CID 103091698

IUPAC(E)-4-(3,4-difluorophenyl)-3-methylbut-3-en-2-amine
SMILESC/C(=C\c1ccc(F)c(F)c1)C(C)N
InChIInChI=1S/C11H13F2N/c1-7(8(2)14)5-9-3-4-10(12)11(13)6-9/h3-6,8H,14H2,1-2H3/b7-5+
InChIKeyYRURGWKZRPTXSF-FNORWQNLSA-N
MW197.23 g/mol
LogP2.72
Rot. Bonds2

About (E)-4-(3,4-difluorophenyl)-3-methylbut-3-en-2-amine

(E)-4-(3,4-difluorophenyl)-3-methylbut-3-en-2-amine (PubChem CID 103091698) has the molecular formula C11H13F2N and a molecular weight of 197.23 g/mol. Its IUPAC name is (E)-4-(3,4-difluorophenyl)-3-methylbut-3-en-2-amine.

Molecular Properties

Compound Name(E)-4-(3,4-difluorophenyl)-3-methylbut-3-en-2-amine
PubChem CID103091698
Molecular FormulaC11H13F2N
Molecular Weight197.23 g/mol
Exact Mass197.10
IUPAC Name(E)-4-(3,4-difluorophenyl)-3-methylbut-3-en-2-amine
SMILESC/C(=C\c1ccc(F)c(F)c1)C(C)N
InChIInChI=1S/C11H13F2N/c1-7(8(2)14)5-9-3-4-10(12)11(13)6-9/h3-6,8H,14H2,1-2H3/b7-5+
InChIKeyYRURGWKZRPTXSF-FNORWQNLSA-N
XLogP2.72
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(3,4-difluorophenyl)-3-methylbut-3-en-2-amine?
The IUPAC name of (E)-4-(3,4-difluorophenyl)-3-methylbut-3-en-2-amine (CID 103091698) is (E)-4-(3,4-difluorophenyl)-3-methylbut-3-en-2-amine.
What is the SMILES notation for (E)-4-(3,4-difluorophenyl)-3-methylbut-3-en-2-amine?
The canonical SMILES for (E)-4-(3,4-difluorophenyl)-3-methylbut-3-en-2-amine is C/C(=C\c1ccc(F)c(F)c1)C(C)N.
What is the InChIKey of (E)-4-(3,4-difluorophenyl)-3-methylbut-3-en-2-amine?
The InChIKey is YRURGWKZRPTXSF-FNORWQNLSA-N. The full InChI is InChI=1S/C11H13F2N/c1-7(8(2)14)5-9-3-4-10(12)11(13)6-9/h3-6,8H,14H2,1-2H3/b7-5+.
What are the key properties of (E)-4-(3,4-difluorophenyl)-3-methylbut-3-en-2-amine?
(E)-4-(3,4-difluorophenyl)-3-methylbut-3-en-2-amine has a molecular weight of 197.23 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3,4-difluorophenyl)-3-methylbut-3-en-2-amine is sourced from PubChem (CID 103091698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).