(2E)-3-bromo-4-(2,3-difluoropropoxy)-N-propan-2-ylpenta-2,4-dien-1-amine

C11H18BrF2NO — CID 134449509

IUPAC(2E)-3-bromo-4-(2,3-difluoropropoxy)-N-propan-2-ylpenta-2,4-dien-1-amine
SMILESC=C(OCC(F)CF)/C(Br)=C\CNC(C)C
InChIInChI=1S/C11H18BrF2NO/c1-8(2)15-5-4-11(12)9(3)16-7-10(14)6-13/h4,8,10,15H,3,5-7H2,1-2H3/b11-4+
InChIKeyMGIBTYVRAVVUGX-NYYWCZLTSA-N
MW298.17 g/mol
LogP3.10
Rot. Bonds8

About (2E)-3-bromo-4-(2,3-difluoropropoxy)-N-propan-2-ylpenta-2,4-dien-1-amine

(2E)-3-bromo-4-(2,3-difluoropropoxy)-N-propan-2-ylpenta-2,4-dien-1-amine (PubChem CID 134449509) has the molecular formula C11H18BrF2NO and a molecular weight of 298.17 g/mol. Its IUPAC name is (2E)-3-bromo-4-(2,3-difluoropropoxy)-N-propan-2-ylpenta-2,4-dien-1-amine.

Molecular Properties

Compound Name(2E)-3-bromo-4-(2,3-difluoropropoxy)-N-propan-2-ylpenta-2,4-dien-1-amine
PubChem CID134449509
Molecular FormulaC11H18BrF2NO
Molecular Weight298.17 g/mol
Exact Mass297.05
IUPAC Name(2E)-3-bromo-4-(2,3-difluoropropoxy)-N-propan-2-ylpenta-2,4-dien-1-amine
SMILESC=C(OCC(F)CF)/C(Br)=C\CNC(C)C
InChIInChI=1S/C11H18BrF2NO/c1-8(2)15-5-4-11(12)9(3)16-7-10(14)6-13/h4,8,10,15H,3,5-7H2,1-2H3/b11-4+
InChIKeyMGIBTYVRAVVUGX-NYYWCZLTSA-N
XLogP3.10
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.17
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-3-bromo-4-(2,3-difluoropropoxy)-N-propan-2-ylpenta-2,4-dien-1-amine?
The IUPAC name of (2E)-3-bromo-4-(2,3-difluoropropoxy)-N-propan-2-ylpenta-2,4-dien-1-amine (CID 134449509) is (2E)-3-bromo-4-(2,3-difluoropropoxy)-N-propan-2-ylpenta-2,4-dien-1-amine.
What is the SMILES notation for (2E)-3-bromo-4-(2,3-difluoropropoxy)-N-propan-2-ylpenta-2,4-dien-1-amine?
The canonical SMILES for (2E)-3-bromo-4-(2,3-difluoropropoxy)-N-propan-2-ylpenta-2,4-dien-1-amine is C=C(OCC(F)CF)/C(Br)=C\CNC(C)C.
What is the InChIKey of (2E)-3-bromo-4-(2,3-difluoropropoxy)-N-propan-2-ylpenta-2,4-dien-1-amine?
The InChIKey is MGIBTYVRAVVUGX-NYYWCZLTSA-N. The full InChI is InChI=1S/C11H18BrF2NO/c1-8(2)15-5-4-11(12)9(3)16-7-10(14)6-13/h4,8,10,15H,3,5-7H2,1-2H3/b11-4+.
What are the key properties of (2E)-3-bromo-4-(2,3-difluoropropoxy)-N-propan-2-ylpenta-2,4-dien-1-amine?
(2E)-3-bromo-4-(2,3-difluoropropoxy)-N-propan-2-ylpenta-2,4-dien-1-amine has a molecular weight of 298.17 g/mol, XLogP of 3.10, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-bromo-4-(2,3-difluoropropoxy)-N-propan-2-ylpenta-2,4-dien-1-amine is sourced from PubChem (CID 134449509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).