4-bromo-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzaldehyde

C12H13BrF3NO — CID 55010239

IUPAC4-bromo-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzaldehyde
SMILESCC(C)N(CC(F)(F)F)c1cc(Br)ccc1C=O
InChIInChI=1S/C12H13BrF3NO/c1-8(2)17(7-12(14,15)16)11-5-10(13)4-3-9(11)6-18/h3-6,8H,7H2,1-2H3
InChIKeySDFDNIQATWORFB-UHFFFAOYSA-N
MW324.14 g/mol
LogP4.04
Rot. Bonds4

About 4-bromo-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzaldehyde

4-bromo-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzaldehyde (PubChem CID 55010239) has the molecular formula C12H13BrF3NO and a molecular weight of 324.14 g/mol. Its IUPAC name is 4-bromo-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzaldehyde.

Molecular Properties

Compound Name4-bromo-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzaldehyde
PubChem CID55010239
Molecular FormulaC12H13BrF3NO
Molecular Weight324.14 g/mol
Exact Mass323.01
IUPAC Name4-bromo-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzaldehyde
SMILESCC(C)N(CC(F)(F)F)c1cc(Br)ccc1C=O
InChIInChI=1S/C12H13BrF3NO/c1-8(2)17(7-12(14,15)16)11-5-10(13)4-3-9(11)6-18/h3-6,8H,7H2,1-2H3
InChIKeySDFDNIQATWORFB-UHFFFAOYSA-N
XLogP4.04
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.14
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-Fluoro-2-(methyl(2-methylbutyl)amino)benzaldehyde
CID 43312993
2-[Methyl(propan-2-yl)amino]benzaldehyde
CID 28603705
2-(Dimethylamino)-5-fluorobenzaldehyde
CID 43312931
7-Bromo-1-methylquinolin-4(1H)-one
CID 78322735
2-(Diethylamino)benzaldehyde
CID 12340687
7-Bromo-1-(2,4-difluorophenyl)-2-methyl-1,4-dihydro-4-oxoquinoline
CID 57326060
2-[Cyclopropyl(methyl)amino]-5-fluorobenzaldehyde
CID 43312967
7-Bromo-1-(2,4-difluorophenyl)-4-oxoquinoline-2-carbaldehyde
CID 57326061
7-Bromo-1-(2,4-difluorophenyl)-3-fluoroquinolin-4-one
CID 135020470
4-Bromo-2-(4-phenylpiperidin-1-yl)benz-aldehyde
CID 129753300
2-(4-Benzylpiperidin-1-yl)-4-bromobenzaldehyde
CID 129753467
5-Bromo-2-(piperidin-1-yl)benzaldehyde
CID 23091138

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzaldehyde?
The IUPAC name of 4-bromo-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzaldehyde (CID 55010239) is 4-bromo-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzaldehyde.
What is the SMILES notation for 4-bromo-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzaldehyde?
The canonical SMILES for 4-bromo-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzaldehyde is CC(C)N(CC(F)(F)F)c1cc(Br)ccc1C=O.
What is the InChIKey of 4-bromo-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzaldehyde?
The InChIKey is SDFDNIQATWORFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF3NO/c1-8(2)17(7-12(14,15)16)11-5-10(13)4-3-9(11)6-18/h3-6,8H,7H2,1-2H3.
What are the key properties of 4-bromo-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzaldehyde?
4-bromo-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzaldehyde has a molecular weight of 324.14 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzaldehyde is sourced from PubChem (CID 55010239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).