(Z)-N'-(2-bromo-4,4-difluorobutyl)but-2-enimidamide

C8H13BrF2N2 — CID 138660457

IUPAC(Z)-N'-(2-bromo-4,4-difluorobutyl)but-2-enimidamide
SMILESC/C=C\C(N)=N\CC(Br)CC(F)F
InChIInChI=1S/C8H13BrF2N2/c1-2-3-8(12)13-5-6(9)4-7(10)11/h2-3,6-7H,4-5H2,1H3,(H2,12,13)/b3-2-
InChIKeyMCZKSBGOPAKYAB-IHWYPQMZSA-N
MW255.11 g/mol
LogP2.34
Rot. Bonds5

About (Z)-N'-(2-bromo-4,4-difluorobutyl)but-2-enimidamide

(Z)-N'-(2-bromo-4,4-difluorobutyl)but-2-enimidamide (PubChem CID 138660457) has the molecular formula C8H13BrF2N2 and a molecular weight of 255.11 g/mol. Its IUPAC name is (Z)-N'-(2-bromo-4,4-difluorobutyl)but-2-enimidamide.

Molecular Properties

Compound Name(Z)-N'-(2-bromo-4,4-difluorobutyl)but-2-enimidamide
PubChem CID138660457
Molecular FormulaC8H13BrF2N2
Molecular Weight255.11 g/mol
Exact Mass254.02
IUPAC Name(Z)-N'-(2-bromo-4,4-difluorobutyl)but-2-enimidamide
SMILESC/C=C\C(N)=N\CC(Br)CC(F)F
InChIInChI=1S/C8H13BrF2N2/c1-2-3-8(12)13-5-6(9)4-7(10)11/h2-3,6-7H,4-5H2,1H3,(H2,12,13)/b3-2-
InChIKeyMCZKSBGOPAKYAB-IHWYPQMZSA-N
XLogP2.34
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.11
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(E)-N'-aminobut-2-enimidamide
CID 142083872
N'-hydroxybut-2-enimidamide
CID 91580832
N-[(Z)-1-aminobut-2-enylidene]acetamide;ethane
CID 144985407
N'-(4,4-difluorobutan-2-yl)ethanimidamide
CID 131134560
3-bromo-1,1-difluorononane
CID 24977728
(2Z,4E)-8,8-difluoro-4,6-dimethyl-5-(3-methylbut-1-en-2-yl)octa-2,4-diene
CID 130242747
(Z)-N'-[(E)-2-amino-2-bromo-1-cyanoethenyl]but-2-enimidamide
CID 166992371
(Z)-1,1-difluoro-N-methylpent-3-en-2-imine
CID 138552264
(2E,4Z)-3-(1-cyanoethyl)-N'-[(Z)-prop-1-enyl]hexa-2,4-dienimidamide
CID 174363075
(3S,6Z)-3-fluoro-5-propan-2-ylideneocta-1,6-dien-2-amine
CID 163993570
(1Z,3Z)-2-methyl-1-(methylideneamino)penta-1,3-dien-1-amine
CID 142933164
(E)-4-[[(Z)-1,1,1-trifluoropent-3-en-2-ylidene]amino]but-3-en-2-amine
CID 91527004

Frequently Asked Questions

What is the IUPAC name of (Z)-N'-(2-bromo-4,4-difluorobutyl)but-2-enimidamide?
The IUPAC name of (Z)-N'-(2-bromo-4,4-difluorobutyl)but-2-enimidamide (CID 138660457) is (Z)-N'-(2-bromo-4,4-difluorobutyl)but-2-enimidamide.
What is the SMILES notation for (Z)-N'-(2-bromo-4,4-difluorobutyl)but-2-enimidamide?
The canonical SMILES for (Z)-N'-(2-bromo-4,4-difluorobutyl)but-2-enimidamide is C/C=C\C(N)=N\CC(Br)CC(F)F.
What is the InChIKey of (Z)-N'-(2-bromo-4,4-difluorobutyl)but-2-enimidamide?
The InChIKey is MCZKSBGOPAKYAB-IHWYPQMZSA-N. The full InChI is InChI=1S/C8H13BrF2N2/c1-2-3-8(12)13-5-6(9)4-7(10)11/h2-3,6-7H,4-5H2,1H3,(H2,12,13)/b3-2-.
What are the key properties of (Z)-N'-(2-bromo-4,4-difluorobutyl)but-2-enimidamide?
(Z)-N'-(2-bromo-4,4-difluorobutyl)but-2-enimidamide has a molecular weight of 255.11 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N'-(2-bromo-4,4-difluorobutyl)but-2-enimidamide is sourced from PubChem (CID 138660457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).