2-[bis(prop-2-enyl)amino]-2-(5-bromo-2-fluorophenyl)acetaldehyde

C14H15BrFNO — CID 118956633

IUPAC2-[bis(prop-2-enyl)amino]-2-(5-bromo-2-fluorophenyl)acetaldehyde
SMILESC=CCN(CC=C)C(C=O)c1cc(Br)ccc1F
InChIInChI=1S/C14H15BrFNO/c1-3-7-17(8-4-2)14(10-18)12-9-11(15)5-6-13(12)16/h3-6,9-10,14H,1-2,7-8H2
InChIKeyZULXSCXZJBZBOP-UHFFFAOYSA-N
MW312.18 g/mol
LogP3.50
Rot. Bonds7

About 2-[bis(prop-2-enyl)amino]-2-(5-bromo-2-fluorophenyl)acetaldehyde

2-[bis(prop-2-enyl)amino]-2-(5-bromo-2-fluorophenyl)acetaldehyde (PubChem CID 118956633) has the molecular formula C14H15BrFNO and a molecular weight of 312.18 g/mol. Its IUPAC name is 2-[bis(prop-2-enyl)amino]-2-(5-bromo-2-fluorophenyl)acetaldehyde.

Molecular Properties

Compound Name2-[bis(prop-2-enyl)amino]-2-(5-bromo-2-fluorophenyl)acetaldehyde
PubChem CID118956633
Molecular FormulaC14H15BrFNO
Molecular Weight312.18 g/mol
Exact Mass311.03
IUPAC Name2-[bis(prop-2-enyl)amino]-2-(5-bromo-2-fluorophenyl)acetaldehyde
SMILESC=CCN(CC=C)C(C=O)c1cc(Br)ccc1F
InChIInChI=1S/C14H15BrFNO/c1-3-7-17(8-4-2)14(10-18)12-9-11(15)5-6-13(12)16/h3-6,9-10,14H,1-2,7-8H2
InChIKeyZULXSCXZJBZBOP-UHFFFAOYSA-N
XLogP3.50
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.18
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(Dimethylamino)-2-(4-fluorophenyl)acetaldehyde
CID 22016549
2-(Dimethylamino)-2-(2-fluorophenyl)acetaldehyde
CID 22016551
(2S)-2-(dimethylamino)-2-(4-fluorophenyl)acetaldehyde
CID 23387275
2-(4-Bromo-3-fluorophenyl)-2-morpholin-4-ylacetaldehyde
CID 87616331
(2R)-2-(dimethylamino)-2-(2-fluorophenyl)acetaldehyde
CID 89032191
2-[Bis(prop-2-enyl)amino]-2-(4-fluorophenyl)acetaldehyde
CID 89854127
2-(4-Bromo-3-fluorophenyl)-2-(1,3-dihydroisoindol-2-yl)acetaldehyde
CID 90284728
2-(Dimethylamino)-2-(3-fluorophenyl)acetaldehyde
CID 116908709
2-(2,4-Difluorophenyl)-2-[methyl(prop-2-ynyl)amino]acetaldehyde
CID 118140708
2-(2,5-Difluorophenyl)-2-[methyl(prop-2-ynyl)amino]acetaldehyde
CID 118140760
2-[Bis(prop-2-enyl)amino]-1-(5-bromo-2-fluorophenyl)ethanone
CID 122442523
2-[(3S)-3-fluoropyrrolidin-1-yl]-2-phenylacetaldehyde
CID 123152476

Frequently Asked Questions

What is the IUPAC name of 2-[bis(prop-2-enyl)amino]-2-(5-bromo-2-fluorophenyl)acetaldehyde?
The IUPAC name of 2-[bis(prop-2-enyl)amino]-2-(5-bromo-2-fluorophenyl)acetaldehyde (CID 118956633) is 2-[bis(prop-2-enyl)amino]-2-(5-bromo-2-fluorophenyl)acetaldehyde.
What is the SMILES notation for 2-[bis(prop-2-enyl)amino]-2-(5-bromo-2-fluorophenyl)acetaldehyde?
The canonical SMILES for 2-[bis(prop-2-enyl)amino]-2-(5-bromo-2-fluorophenyl)acetaldehyde is C=CCN(CC=C)C(C=O)c1cc(Br)ccc1F.
What is the InChIKey of 2-[bis(prop-2-enyl)amino]-2-(5-bromo-2-fluorophenyl)acetaldehyde?
The InChIKey is ZULXSCXZJBZBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrFNO/c1-3-7-17(8-4-2)14(10-18)12-9-11(15)5-6-13(12)16/h3-6,9-10,14H,1-2,7-8H2.
What are the key properties of 2-[bis(prop-2-enyl)amino]-2-(5-bromo-2-fluorophenyl)acetaldehyde?
2-[bis(prop-2-enyl)amino]-2-(5-bromo-2-fluorophenyl)acetaldehyde has a molecular weight of 312.18 g/mol, XLogP of 3.50, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(prop-2-enyl)amino]-2-(5-bromo-2-fluorophenyl)acetaldehyde is sourced from PubChem (CID 118956633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).