4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3-(trifluoromethyl)benzaldehyde

C12H12F5NO2 — CID 107480684

IUPAC4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3-(trifluoromethyl)benzaldehyde
SMILESO=Cc1ccc(N(CCO)CC(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C12H12F5NO2/c13-11(14)6-18(3-4-19)10-2-1-8(7-20)5-9(10)12(15,16)17/h1-2,5,7,11,19H,3-4,6H2
InChIKeyFTLCYFKFLNWAAO-UHFFFAOYSA-N
MW297.22 g/mol
LogP2.58
Rot. Bonds6

About 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3-(trifluoromethyl)benzaldehyde

4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3-(trifluoromethyl)benzaldehyde (PubChem CID 107480684) has the molecular formula C12H12F5NO2 and a molecular weight of 297.22 g/mol. Its IUPAC name is 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3-(trifluoromethyl)benzaldehyde
PubChem CID107480684
Molecular FormulaC12H12F5NO2
Molecular Weight297.22 g/mol
Exact Mass297.08
IUPAC Name4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3-(trifluoromethyl)benzaldehyde
SMILESO=Cc1ccc(N(CCO)CC(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C12H12F5NO2/c13-11(14)6-18(3-4-19)10-2-1-8(7-20)5-9(10)12(15,16)17/h1-2,5,7,11,19H,3-4,6H2
InChIKeyFTLCYFKFLNWAAO-UHFFFAOYSA-N
XLogP2.58
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.22
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3-hydroxypropyl(methyl)amino]-3-(trifluoromethyl)benzaldehyde
CID 114230304
3-bromo-4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]benzaldehyde
CID 114062253
4-[3-hydroxybutyl(methyl)amino]-3-(trifluoromethyl)benzaldehyde
CID 113499664
2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-5-(trifluoromethyl)benzenecarbothioamide
CID 107479827
4-(2-hydroxyethoxy)-3-(trifluoromethyl)benzaldehyde
CID 63320389
4-(4-hydroxybutoxy)-3-(trifluoromethyl)benzaldehyde
CID 63320609
2-[4-bromo-N-ethyl-2-(trifluoromethyl)anilino]ethanol
CID 65483629
4-[2-hydroxyethyl(propyl)amino]-3-methylbenzaldehyde
CID 62121260
2-[4-amino-N-(2,2-difluoroethyl)-2-iodoanilino]ethanol
CID 107478099
4-(difluoromethoxy)-3-(trifluoromethyl)benzaldehyde
CID 63320783
2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-5-fluorobenzonitrile
CID 107479576
3-(2-hydroxyethoxy)-4-(trifluoromethyl)benzaldehyde
CID 164915077

Frequently Asked Questions

What is the IUPAC name of 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3-(trifluoromethyl)benzaldehyde?
The IUPAC name of 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3-(trifluoromethyl)benzaldehyde (CID 107480684) is 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3-(trifluoromethyl)benzaldehyde?
The canonical SMILES for 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3-(trifluoromethyl)benzaldehyde is O=Cc1ccc(N(CCO)CC(F)F)c(C(F)(F)F)c1.
What is the InChIKey of 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3-(trifluoromethyl)benzaldehyde?
The InChIKey is FTLCYFKFLNWAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F5NO2/c13-11(14)6-18(3-4-19)10-2-1-8(7-20)5-9(10)12(15,16)17/h1-2,5,7,11,19H,3-4,6H2.
What are the key properties of 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3-(trifluoromethyl)benzaldehyde?
4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3-(trifluoromethyl)benzaldehyde has a molecular weight of 297.22 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 107480684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).