(E)-3,3-difluoro-N,2-dimethyl-N-[(3E)-penta-1,3-dien-2-yl]but-1-en-1-amine

C11H17F2N — CID 172585346

IUPAC(E)-3,3-difluoro-N,2-dimethyl-N-[(3E)-penta-1,3-dien-2-yl]but-1-en-1-amine
SMILESC=C(/C=C/C)N(C)/C=C(\C)C(C)(F)F
InChIInChI=1S/C11H17F2N/c1-6-7-10(3)14(5)8-9(2)11(4,12)13/h6-8H,3H2,1-2,4-5H3/b7-6+,9-8+
InChIKeyFVQTYWFFJAYPGV-BLHCBFLLSA-N
MW201.26 g/mol
LogP3.57
Rot. Bonds4

About (E)-3,3-difluoro-N,2-dimethyl-N-[(3E)-penta-1,3-dien-2-yl]but-1-en-1-amine

(E)-3,3-difluoro-N,2-dimethyl-N-[(3E)-penta-1,3-dien-2-yl]but-1-en-1-amine (PubChem CID 172585346) has the molecular formula C11H17F2N and a molecular weight of 201.26 g/mol. Its IUPAC name is (E)-3,3-difluoro-N,2-dimethyl-N-[(3E)-penta-1,3-dien-2-yl]but-1-en-1-amine.

Molecular Properties

Compound Name(E)-3,3-difluoro-N,2-dimethyl-N-[(3E)-penta-1,3-dien-2-yl]but-1-en-1-amine
PubChem CID172585346
Molecular FormulaC11H17F2N
Molecular Weight201.26 g/mol
Exact Mass201.13
IUPAC Name(E)-3,3-difluoro-N,2-dimethyl-N-[(3E)-penta-1,3-dien-2-yl]but-1-en-1-amine
SMILESC=C(/C=C/C)N(C)/C=C(\C)C(C)(F)F
InChIInChI=1S/C11H17F2N/c1-6-7-10(3)14(5)8-9(2)11(4,12)13/h6-8H,3H2,1-2,4-5H3/b7-6+,9-8+
InChIKeyFVQTYWFFJAYPGV-BLHCBFLLSA-N
XLogP3.57
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.26
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3,3-difluoro-N,2-dimethyl-N-[(3E)-penta-1,3-dien-2-yl]but-1-en-1-amine?
The IUPAC name of (E)-3,3-difluoro-N,2-dimethyl-N-[(3E)-penta-1,3-dien-2-yl]but-1-en-1-amine (CID 172585346) is (E)-3,3-difluoro-N,2-dimethyl-N-[(3E)-penta-1,3-dien-2-yl]but-1-en-1-amine.
What is the SMILES notation for (E)-3,3-difluoro-N,2-dimethyl-N-[(3E)-penta-1,3-dien-2-yl]but-1-en-1-amine?
The canonical SMILES for (E)-3,3-difluoro-N,2-dimethyl-N-[(3E)-penta-1,3-dien-2-yl]but-1-en-1-amine is C=C(/C=C/C)N(C)/C=C(\C)C(C)(F)F.
What is the InChIKey of (E)-3,3-difluoro-N,2-dimethyl-N-[(3E)-penta-1,3-dien-2-yl]but-1-en-1-amine?
The InChIKey is FVQTYWFFJAYPGV-BLHCBFLLSA-N. The full InChI is InChI=1S/C11H17F2N/c1-6-7-10(3)14(5)8-9(2)11(4,12)13/h6-8H,3H2,1-2,4-5H3/b7-6+,9-8+.
What are the key properties of (E)-3,3-difluoro-N,2-dimethyl-N-[(3E)-penta-1,3-dien-2-yl]but-1-en-1-amine?
(E)-3,3-difluoro-N,2-dimethyl-N-[(3E)-penta-1,3-dien-2-yl]but-1-en-1-amine has a molecular weight of 201.26 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3,3-difluoro-N,2-dimethyl-N-[(3E)-penta-1,3-dien-2-yl]but-1-en-1-amine is sourced from PubChem (CID 172585346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).