2-(4-amino-1,2-dihydroxybutyl)-5-(trifluoromethyl)benzaldehyde

C12H14F3NO3 — CID 171882123

IUPAC2-(4-amino-1,2-dihydroxybutyl)-5-(trifluoromethyl)benzaldehyde
SMILESNCCC(O)C(O)c1ccc(C(F)(F)F)cc1C=O
InChIInChI=1S/C12H14F3NO3/c13-12(14,15)8-1-2-9(7(5-8)6-17)11(19)10(18)3-4-16/h1-2,5-6,10-11,18-19H,3-4,16H2
InChIKeyWEHPRNHSTFZPDX-UHFFFAOYSA-N
MW277.24 g/mol
LogP1.26
Rot. Bonds5

About 2-(4-amino-1,2-dihydroxybutyl)-5-(trifluoromethyl)benzaldehyde

2-(4-amino-1,2-dihydroxybutyl)-5-(trifluoromethyl)benzaldehyde (PubChem CID 171882123) has the molecular formula C12H14F3NO3 and a molecular weight of 277.24 g/mol. Its IUPAC name is 2-(4-amino-1,2-dihydroxybutyl)-5-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name2-(4-amino-1,2-dihydroxybutyl)-5-(trifluoromethyl)benzaldehyde
PubChem CID171882123
Molecular FormulaC12H14F3NO3
Molecular Weight277.24 g/mol
Exact Mass277.09
IUPAC Name2-(4-amino-1,2-dihydroxybutyl)-5-(trifluoromethyl)benzaldehyde
SMILESNCCC(O)C(O)c1ccc(C(F)(F)F)cc1C=O
InChIInChI=1S/C12H14F3NO3/c13-12(14,15)8-1-2-9(7(5-8)6-17)11(19)10(18)3-4-16/h1-2,5-6,10-11,18-19H,3-4,16H2
InChIKeyWEHPRNHSTFZPDX-UHFFFAOYSA-N
XLogP1.26
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.24
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chloro-1,2-dihydroxybutyl)-5-(trifluoromethyl)benzaldehyde
CID 171894666
S-[4-[2-formyl-4-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl] ethanethioate
CID 171876750
4-(4-amino-1,2-dihydroxybutyl)-2,5-difluorobenzaldehyde
CID 171881608
2-(3-bromo-1,2-dihydroxypropyl)-4-(trifluoromethyl)benzaldehyde
CID 171860851
4-amino-1-[4-amino-2-(trifluoromethyl)phenyl]butane-1,2-diol
CID 171881913
3-amino-1-[2-hydroxy-4-(trifluoromethyl)phenyl]propane-1,2-diol
CID 170828607
2-(4-chloro-1,2-dihydroxybutyl)-5-fluorobenzaldehyde
CID 171893688
4-(trifluoromethyl)phthalaldehyde
CID 23496648
1-[2-methyl-4-(trifluoromethyl)phenyl]-4-sulfanylbutane-1,2-diol
CID 171874604
2-(4-amino-1,2-dihydroxybutyl)-6-fluorobenzaldehyde
CID 171881179
4-bromo-1-[2-hydroxy-4-(trifluoromethyl)phenyl]butane-1,2-diol
CID 171892595
4-bromo-1-[2-fluoro-5-(trifluoromethyl)phenyl]butane-1,2-diol
CID 171892533

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-1,2-dihydroxybutyl)-5-(trifluoromethyl)benzaldehyde?
The IUPAC name of 2-(4-amino-1,2-dihydroxybutyl)-5-(trifluoromethyl)benzaldehyde (CID 171882123) is 2-(4-amino-1,2-dihydroxybutyl)-5-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 2-(4-amino-1,2-dihydroxybutyl)-5-(trifluoromethyl)benzaldehyde?
The canonical SMILES for 2-(4-amino-1,2-dihydroxybutyl)-5-(trifluoromethyl)benzaldehyde is NCCC(O)C(O)c1ccc(C(F)(F)F)cc1C=O.
What is the InChIKey of 2-(4-amino-1,2-dihydroxybutyl)-5-(trifluoromethyl)benzaldehyde?
The InChIKey is WEHPRNHSTFZPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO3/c13-12(14,15)8-1-2-9(7(5-8)6-17)11(19)10(18)3-4-16/h1-2,5-6,10-11,18-19H,3-4,16H2.
What are the key properties of 2-(4-amino-1,2-dihydroxybutyl)-5-(trifluoromethyl)benzaldehyde?
2-(4-amino-1,2-dihydroxybutyl)-5-(trifluoromethyl)benzaldehyde has a molecular weight of 277.24 g/mol, XLogP of 1.26, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-1,2-dihydroxybutyl)-5-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 171882123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).