4-(aminomethyl)-3,5-bis(trifluoromethyl)benzaldehyde

C10H7F6NO — CID 119012052

IUPAC4-(aminomethyl)-3,5-bis(trifluoromethyl)benzaldehyde
SMILESNCc1c(C(F)(F)F)cc(C=O)cc1C(F)(F)F
InChIInChI=1S/C10H7F6NO/c11-9(12,13)7-1-5(4-18)2-8(6(7)3-17)10(14,15)16/h1-2,4H,3,17H2
InChIKeyQFIQVLBTAJKOOH-UHFFFAOYSA-N
MW271.16 g/mol
LogP3.00
Rot. Bonds2

About 4-(aminomethyl)-3,5-bis(trifluoromethyl)benzaldehyde

4-(aminomethyl)-3,5-bis(trifluoromethyl)benzaldehyde (PubChem CID 119012052) has the molecular formula C10H7F6NO and a molecular weight of 271.16 g/mol. Its IUPAC name is 4-(aminomethyl)-3,5-bis(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name4-(aminomethyl)-3,5-bis(trifluoromethyl)benzaldehyde
PubChem CID119012052
Molecular FormulaC10H7F6NO
Molecular Weight271.16 g/mol
Exact Mass271.04
IUPAC Name4-(aminomethyl)-3,5-bis(trifluoromethyl)benzaldehyde
SMILESNCc1c(C(F)(F)F)cc(C=O)cc1C(F)(F)F
InChIInChI=1S/C10H7F6NO/c11-9(12,13)7-1-5(4-18)2-8(6(7)3-17)10(14,15)16/h1-2,4H,3,17H2
InChIKeyQFIQVLBTAJKOOH-UHFFFAOYSA-N
XLogP3.00
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.16
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-3,5-bis(trifluoromethyl)benzaldehyde?
The IUPAC name of 4-(aminomethyl)-3,5-bis(trifluoromethyl)benzaldehyde (CID 119012052) is 4-(aminomethyl)-3,5-bis(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 4-(aminomethyl)-3,5-bis(trifluoromethyl)benzaldehyde?
The canonical SMILES for 4-(aminomethyl)-3,5-bis(trifluoromethyl)benzaldehyde is NCc1c(C(F)(F)F)cc(C=O)cc1C(F)(F)F.
What is the InChIKey of 4-(aminomethyl)-3,5-bis(trifluoromethyl)benzaldehyde?
The InChIKey is QFIQVLBTAJKOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F6NO/c11-9(12,13)7-1-5(4-18)2-8(6(7)3-17)10(14,15)16/h1-2,4H,3,17H2.
What are the key properties of 4-(aminomethyl)-3,5-bis(trifluoromethyl)benzaldehyde?
4-(aminomethyl)-3,5-bis(trifluoromethyl)benzaldehyde has a molecular weight of 271.16 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-3,5-bis(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 119012052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).