(Z)-5-bromo-5,5-difluoro-N-(2-methoxyethyl)-4-methylpent-3-en-1-amine

C9H16BrF2NO — CID 107140620

IUPAC(Z)-5-bromo-5,5-difluoro-N-(2-methoxyethyl)-4-methylpent-3-en-1-amine
SMILESCOCCNCC/C=C(/C)C(F)(F)Br
InChIInChI=1S/C9H16BrF2NO/c1-8(9(10,11)12)4-3-5-13-6-7-14-2/h4,13H,3,5-7H2,1-2H3/b8-4-
InChIKeyXEPPMEIQDFQUMI-YWEYNIOJSA-N
MW272.13 g/mol
LogP2.55
Rot. Bonds7

About (Z)-5-bromo-5,5-difluoro-N-(2-methoxyethyl)-4-methylpent-3-en-1-amine

(Z)-5-bromo-5,5-difluoro-N-(2-methoxyethyl)-4-methylpent-3-en-1-amine (PubChem CID 107140620) has the molecular formula C9H16BrF2NO and a molecular weight of 272.13 g/mol. Its IUPAC name is (Z)-5-bromo-5,5-difluoro-N-(2-methoxyethyl)-4-methylpent-3-en-1-amine.

Molecular Properties

Compound Name(Z)-5-bromo-5,5-difluoro-N-(2-methoxyethyl)-4-methylpent-3-en-1-amine
PubChem CID107140620
Molecular FormulaC9H16BrF2NO
Molecular Weight272.13 g/mol
Exact Mass271.04
IUPAC Name(Z)-5-bromo-5,5-difluoro-N-(2-methoxyethyl)-4-methylpent-3-en-1-amine
SMILESCOCCNCC/C=C(/C)C(F)(F)Br
InChIInChI=1S/C9H16BrF2NO/c1-8(9(10,11)12)4-3-5-13-6-7-14-2/h4,13H,3,5-7H2,1-2H3/b8-4-
InChIKeyXEPPMEIQDFQUMI-YWEYNIOJSA-N
XLogP2.55
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.13
LogP ≤ 52.55
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

5,5,5-trifluoro-N-(2-methoxyethyl)pent-3-en-1-amine
CID 79598929
7,7,7-trifluoro-N-(2-methoxyethyl)hept-3-en-1-amine
CID 79599700
5,5,5-trifluoro-N-(2-methoxyethyl)-4-methylpent-3-en-1-amine
CID 79607147
7,7,7-trifluoro-N-(2-methoxyethyl)-4-methylhept-3-en-1-amine
CID 79607314
(E)-5,5-difluoro-N-(2-methoxyethyl)pent-3-en-1-amine
CID 80605543
(Z)-5,5-difluoro-N-(2-methoxyethyl)-4-methylpent-3-en-1-amine
CID 80605900
(E)-5-bromo-5,5-difluoro-N-(2-methoxyethyl)pent-3-en-1-amine
CID 107140612
(Z)-8,8,8-trifluoro-N-(2-methoxyethyl)-4-methyloct-3-en-1-amine
CID 113327558
(E)-N-[2-(trifluoromethoxy)ethyl]pent-3-en-1-amine
CID 116034066
(E)-N-[2-(2,2,2-trifluoroethoxy)ethyl]pent-3-en-1-amine
CID 116034155
N-(2-methoxyethyl)-4-methylpent-3-en-1-amine
CID 62548327
N-(2-methoxyethyl)-4-methylhex-3-en-1-amine
CID 79607393

Frequently Asked Questions

What is the IUPAC name of (Z)-5-bromo-5,5-difluoro-N-(2-methoxyethyl)-4-methylpent-3-en-1-amine?
The IUPAC name of (Z)-5-bromo-5,5-difluoro-N-(2-methoxyethyl)-4-methylpent-3-en-1-amine (CID 107140620) is (Z)-5-bromo-5,5-difluoro-N-(2-methoxyethyl)-4-methylpent-3-en-1-amine.
What is the SMILES notation for (Z)-5-bromo-5,5-difluoro-N-(2-methoxyethyl)-4-methylpent-3-en-1-amine?
The canonical SMILES for (Z)-5-bromo-5,5-difluoro-N-(2-methoxyethyl)-4-methylpent-3-en-1-amine is COCCNCC/C=C(/C)C(F)(F)Br.
What is the InChIKey of (Z)-5-bromo-5,5-difluoro-N-(2-methoxyethyl)-4-methylpent-3-en-1-amine?
The InChIKey is XEPPMEIQDFQUMI-YWEYNIOJSA-N. The full InChI is InChI=1S/C9H16BrF2NO/c1-8(9(10,11)12)4-3-5-13-6-7-14-2/h4,13H,3,5-7H2,1-2H3/b8-4-.
What are the key properties of (Z)-5-bromo-5,5-difluoro-N-(2-methoxyethyl)-4-methylpent-3-en-1-amine?
(Z)-5-bromo-5,5-difluoro-N-(2-methoxyethyl)-4-methylpent-3-en-1-amine has a molecular weight of 272.13 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5-bromo-5,5-difluoro-N-(2-methoxyethyl)-4-methylpent-3-en-1-amine is sourced from PubChem (CID 107140620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).