2-amino-3,5-diethyl-4-(trifluoromethyl)benzaldehyde

C12H14F3NO — CID 175440719

IUPAC2-amino-3,5-diethyl-4-(trifluoromethyl)benzaldehyde
SMILESCCc1cc(C=O)c(N)c(CC)c1C(F)(F)F
InChIInChI=1S/C12H14F3NO/c1-3-7-5-8(6-17)11(16)9(4-2)10(7)12(13,14)15/h5-6H,3-4,16H2,1-2H3
InChIKeyIWEFWZWACYZWJQ-UHFFFAOYSA-N
MW245.24 g/mol
LogP3.22
Rot. Bonds3

About 2-amino-3,5-diethyl-4-(trifluoromethyl)benzaldehyde

2-amino-3,5-diethyl-4-(trifluoromethyl)benzaldehyde (PubChem CID 175440719) has the molecular formula C12H14F3NO and a molecular weight of 245.24 g/mol. Its IUPAC name is 2-amino-3,5-diethyl-4-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name2-amino-3,5-diethyl-4-(trifluoromethyl)benzaldehyde
PubChem CID175440719
Molecular FormulaC12H14F3NO
Molecular Weight245.24 g/mol
Exact Mass245.10
IUPAC Name2-amino-3,5-diethyl-4-(trifluoromethyl)benzaldehyde
SMILESCCc1cc(C=O)c(N)c(CC)c1C(F)(F)F
InChIInChI=1S/C12H14F3NO/c1-3-7-5-8(6-17)11(16)9(4-2)10(7)12(13,14)15/h5-6H,3-4,16H2,1-2H3
InChIKeyIWEFWZWACYZWJQ-UHFFFAOYSA-N
XLogP3.22
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3,5-diethyl-4-(trifluoromethyl)benzaldehyde?
The IUPAC name of 2-amino-3,5-diethyl-4-(trifluoromethyl)benzaldehyde (CID 175440719) is 2-amino-3,5-diethyl-4-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 2-amino-3,5-diethyl-4-(trifluoromethyl)benzaldehyde?
The canonical SMILES for 2-amino-3,5-diethyl-4-(trifluoromethyl)benzaldehyde is CCc1cc(C=O)c(N)c(CC)c1C(F)(F)F.
What is the InChIKey of 2-amino-3,5-diethyl-4-(trifluoromethyl)benzaldehyde?
The InChIKey is IWEFWZWACYZWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO/c1-3-7-5-8(6-17)11(16)9(4-2)10(7)12(13,14)15/h5-6H,3-4,16H2,1-2H3.
What are the key properties of 2-amino-3,5-diethyl-4-(trifluoromethyl)benzaldehyde?
2-amino-3,5-diethyl-4-(trifluoromethyl)benzaldehyde has a molecular weight of 245.24 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3,5-diethyl-4-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 175440719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).