(E)-5-bromo-5,5-difluoro-N-(2-methoxyethyl)pent-3-en-1-amine

C8H14BrF2NO — CID 107140612

IUPAC(E)-5-bromo-5,5-difluoro-N-(2-methoxyethyl)pent-3-en-1-amine
SMILESCOCCNCC/C=C/C(F)(F)Br
InChIInChI=1S/C8H14BrF2NO/c1-13-7-6-12-5-3-2-4-8(9,10)11/h2,4,12H,3,5-7H2,1H3/b4-2+
InChIKeyUCQRWRIGZAANLB-DUXPYHPUSA-N
MW258.11 g/mol
LogP2.16
Rot. Bonds7

About (E)-5-bromo-5,5-difluoro-N-(2-methoxyethyl)pent-3-en-1-amine

(E)-5-bromo-5,5-difluoro-N-(2-methoxyethyl)pent-3-en-1-amine (PubChem CID 107140612) has the molecular formula C8H14BrF2NO and a molecular weight of 258.11 g/mol. Its IUPAC name is (E)-5-bromo-5,5-difluoro-N-(2-methoxyethyl)pent-3-en-1-amine.

Molecular Properties

Compound Name(E)-5-bromo-5,5-difluoro-N-(2-methoxyethyl)pent-3-en-1-amine
PubChem CID107140612
Molecular FormulaC8H14BrF2NO
Molecular Weight258.11 g/mol
Exact Mass257.02
IUPAC Name(E)-5-bromo-5,5-difluoro-N-(2-methoxyethyl)pent-3-en-1-amine
SMILESCOCCNCC/C=C/C(F)(F)Br
InChIInChI=1S/C8H14BrF2NO/c1-13-7-6-12-5-3-2-4-8(9,10)11/h2,4,12H,3,5-7H2,1H3/b4-2+
InChIKeyUCQRWRIGZAANLB-DUXPYHPUSA-N
XLogP2.16
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.11
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(2-methoxyethyl)-7,7-dimethyloct-3-en-1-amine
CID 79599695
1-bromo-1,1-difluoro-4-methoxybut-2-ene
CID 90920955
4-(3,5-dimethylphenyl)-N-(2-methoxyethyl)but-3-en-1-amine
CID 79597907
5-(3-bromo-4-fluorophenyl)-N-(2-methoxyethyl)pent-3-en-1-amine
CID 79597915
5-(3-bromo-4-methoxyphenyl)-N-(2-methoxyethyl)pent-3-en-1-amine
CID 79599332
5-(2-bromo-4-fluorophenyl)-N-(2-methoxyethyl)pent-3-en-1-amine
CID 79598285
(E)-4-(3-bromo-2,4-dimethoxyphenyl)-N-(2-methoxyethyl)but-3-en-1-amine
CID 103524115
5-(2-bromo-5-fluorophenyl)-N-(2-methoxyethyl)pent-3-en-1-amine
CID 79598413
N-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)ethyl]-2-methoxyethanamine
CID 102723293
4-(2-chlorophenyl)-N-(2-methoxyethyl)but-3-en-1-amine
CID 79598671
N,N'-bis(2-methoxyethyl)butane-1,4-diamine
CID 62568234
N-(2-methoxyethyl)-4-(5-methylthiophen-3-yl)but-3-en-1-amine
CID 79598549

Frequently Asked Questions

What is the IUPAC name of (E)-5-bromo-5,5-difluoro-N-(2-methoxyethyl)pent-3-en-1-amine?
The IUPAC name of (E)-5-bromo-5,5-difluoro-N-(2-methoxyethyl)pent-3-en-1-amine (CID 107140612) is (E)-5-bromo-5,5-difluoro-N-(2-methoxyethyl)pent-3-en-1-amine.
What is the SMILES notation for (E)-5-bromo-5,5-difluoro-N-(2-methoxyethyl)pent-3-en-1-amine?
The canonical SMILES for (E)-5-bromo-5,5-difluoro-N-(2-methoxyethyl)pent-3-en-1-amine is COCCNCC/C=C/C(F)(F)Br.
What is the InChIKey of (E)-5-bromo-5,5-difluoro-N-(2-methoxyethyl)pent-3-en-1-amine?
The InChIKey is UCQRWRIGZAANLB-DUXPYHPUSA-N. The full InChI is InChI=1S/C8H14BrF2NO/c1-13-7-6-12-5-3-2-4-8(9,10)11/h2,4,12H,3,5-7H2,1H3/b4-2+.
What are the key properties of (E)-5-bromo-5,5-difluoro-N-(2-methoxyethyl)pent-3-en-1-amine?
(E)-5-bromo-5,5-difluoro-N-(2-methoxyethyl)pent-3-en-1-amine has a molecular weight of 258.11 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-bromo-5,5-difluoro-N-(2-methoxyethyl)pent-3-en-1-amine is sourced from PubChem (CID 107140612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).