(1E)-2-ethenyl-N-(2-fluoropropan-2-yl)-N,3-dimethylbuta-1,3-dien-1-amine

C11H18FN — CID 177196491

IUPAC(1E)-2-ethenyl-N-(2-fluoropropan-2-yl)-N,3-dimethylbuta-1,3-dien-1-amine
SMILESC=C/C(=C\N(C)C(C)(C)F)C(=C)C
InChIInChI=1S/C11H18FN/c1-7-10(9(2)3)8-13(6)11(4,5)12/h7-8H,1-2H2,3-6H3/b10-8+
InChIKeyCROCNLWHARGRDW-CSKARUKUSA-N
MW183.27 g/mol
LogP3.27
Rot. Bonds4

About (1E)-2-ethenyl-N-(2-fluoropropan-2-yl)-N,3-dimethylbuta-1,3-dien-1-amine

(1E)-2-ethenyl-N-(2-fluoropropan-2-yl)-N,3-dimethylbuta-1,3-dien-1-amine (PubChem CID 177196491) has the molecular formula C11H18FN and a molecular weight of 183.27 g/mol. Its IUPAC name is (1E)-2-ethenyl-N-(2-fluoropropan-2-yl)-N,3-dimethylbuta-1,3-dien-1-amine.

Molecular Properties

Compound Name(1E)-2-ethenyl-N-(2-fluoropropan-2-yl)-N,3-dimethylbuta-1,3-dien-1-amine
PubChem CID177196491
Molecular FormulaC11H18FN
Molecular Weight183.27 g/mol
Exact Mass183.14
IUPAC Name(1E)-2-ethenyl-N-(2-fluoropropan-2-yl)-N,3-dimethylbuta-1,3-dien-1-amine
SMILESC=C/C(=C\N(C)C(C)(C)F)C(=C)C
InChIInChI=1S/C11H18FN/c1-7-10(9(2)3)8-13(6)11(4,5)12/h7-8H,1-2H2,3-6H3/b10-8+
InChIKeyCROCNLWHARGRDW-CSKARUKUSA-N
XLogP3.27
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.27
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E)-2-ethenyl-N-(2-fluoropropan-2-yl)-N,3-dimethylbuta-1,3-dien-1-amine?
The IUPAC name of (1E)-2-ethenyl-N-(2-fluoropropan-2-yl)-N,3-dimethylbuta-1,3-dien-1-amine (CID 177196491) is (1E)-2-ethenyl-N-(2-fluoropropan-2-yl)-N,3-dimethylbuta-1,3-dien-1-amine.
What is the SMILES notation for (1E)-2-ethenyl-N-(2-fluoropropan-2-yl)-N,3-dimethylbuta-1,3-dien-1-amine?
The canonical SMILES for (1E)-2-ethenyl-N-(2-fluoropropan-2-yl)-N,3-dimethylbuta-1,3-dien-1-amine is C=C/C(=C\N(C)C(C)(C)F)C(=C)C.
What is the InChIKey of (1E)-2-ethenyl-N-(2-fluoropropan-2-yl)-N,3-dimethylbuta-1,3-dien-1-amine?
The InChIKey is CROCNLWHARGRDW-CSKARUKUSA-N. The full InChI is InChI=1S/C11H18FN/c1-7-10(9(2)3)8-13(6)11(4,5)12/h7-8H,1-2H2,3-6H3/b10-8+.
What are the key properties of (1E)-2-ethenyl-N-(2-fluoropropan-2-yl)-N,3-dimethylbuta-1,3-dien-1-amine?
(1E)-2-ethenyl-N-(2-fluoropropan-2-yl)-N,3-dimethylbuta-1,3-dien-1-amine has a molecular weight of 183.27 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-2-ethenyl-N-(2-fluoropropan-2-yl)-N,3-dimethylbuta-1,3-dien-1-amine is sourced from PubChem (CID 177196491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).