(Z)-bromo-[(3E)-3-(1-fluoroprop-2-enylidene)-1H-pyrrol-2-ylidene]methanamine

C8H8BrFN2 — CID 88880559

IUPAC(Z)-bromo-[(3E)-3-(1-fluoroprop-2-enylidene)-1H-pyrrol-2-ylidene]methanamine
SMILESC=C/C(F)=c1/cc[nH]/c1=C(/N)Br
InChIInChI=1S/C8H8BrFN2/c1-2-6(10)5-3-4-12-7(5)8(9)11/h2-4,12H,1,11H2/b6-5+,8-7+
InChIKeyDEMCMXIPJXGEMT-BSWSSELBSA-N
MW231.07 g/mol
LogP0.70
Rot. Bonds1

About (Z)-bromo-[(3E)-3-(1-fluoroprop-2-enylidene)-1H-pyrrol-2-ylidene]methanamine

(Z)-bromo-[(3E)-3-(1-fluoroprop-2-enylidene)-1H-pyrrol-2-ylidene]methanamine (PubChem CID 88880559) has the molecular formula C8H8BrFN2 and a molecular weight of 231.07 g/mol. Its IUPAC name is (Z)-bromo-[(3E)-3-(1-fluoroprop-2-enylidene)-1H-pyrrol-2-ylidene]methanamine.

Molecular Properties

Compound Name(Z)-bromo-[(3E)-3-(1-fluoroprop-2-enylidene)-1H-pyrrol-2-ylidene]methanamine
PubChem CID88880559
Molecular FormulaC8H8BrFN2
Molecular Weight231.07 g/mol
Exact Mass229.99
IUPAC Name(Z)-bromo-[(3E)-3-(1-fluoroprop-2-enylidene)-1H-pyrrol-2-ylidene]methanamine
SMILESC=C/C(F)=c1/cc[nH]/c1=C(/N)Br
InChIInChI=1S/C8H8BrFN2/c1-2-6(10)5-3-4-12-7(5)8(9)11/h2-4,12H,1,11H2/b6-5+,8-7+
InChIKeyDEMCMXIPJXGEMT-BSWSSELBSA-N
XLogP0.70
TPSA41.81 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.07
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-bromo-[(3E)-3-(1-fluoroprop-2-enylidene)-1H-pyrrol-2-ylidene]methanamine?
The IUPAC name of (Z)-bromo-[(3E)-3-(1-fluoroprop-2-enylidene)-1H-pyrrol-2-ylidene]methanamine (CID 88880559) is (Z)-bromo-[(3E)-3-(1-fluoroprop-2-enylidene)-1H-pyrrol-2-ylidene]methanamine.
What is the SMILES notation for (Z)-bromo-[(3E)-3-(1-fluoroprop-2-enylidene)-1H-pyrrol-2-ylidene]methanamine?
The canonical SMILES for (Z)-bromo-[(3E)-3-(1-fluoroprop-2-enylidene)-1H-pyrrol-2-ylidene]methanamine is C=C/C(F)=c1/cc[nH]/c1=C(/N)Br.
What is the InChIKey of (Z)-bromo-[(3E)-3-(1-fluoroprop-2-enylidene)-1H-pyrrol-2-ylidene]methanamine?
The InChIKey is DEMCMXIPJXGEMT-BSWSSELBSA-N. The full InChI is InChI=1S/C8H8BrFN2/c1-2-6(10)5-3-4-12-7(5)8(9)11/h2-4,12H,1,11H2/b6-5+,8-7+.
What are the key properties of (Z)-bromo-[(3E)-3-(1-fluoroprop-2-enylidene)-1H-pyrrol-2-ylidene]methanamine?
(Z)-bromo-[(3E)-3-(1-fluoroprop-2-enylidene)-1H-pyrrol-2-ylidene]methanamine has a molecular weight of 231.07 g/mol, XLogP of 0.70, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-bromo-[(3E)-3-(1-fluoroprop-2-enylidene)-1H-pyrrol-2-ylidene]methanamine is sourced from PubChem (CID 88880559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).