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

C10H7F6NO — CID 118846578

IUPAC2-(aminomethyl)-4,5-bis(trifluoromethyl)benzaldehyde
SMILESNCc1cc(C(F)(F)F)c(C(F)(F)F)cc1C=O
InChIInChI=1S/C10H7F6NO/c11-9(12,13)7-1-5(3-17)6(4-18)2-8(7)10(14,15)16/h1-2,4H,3,17H2
InChIKeyLBCABHOOEVYEJJ-UHFFFAOYSA-N
MW271.16 g/mol
LogP3.00
Rot. Bonds2

About 2-(aminomethyl)-4,5-bis(trifluoromethyl)benzaldehyde

2-(aminomethyl)-4,5-bis(trifluoromethyl)benzaldehyde (PubChem CID 118846578) has the molecular formula C10H7F6NO and a molecular weight of 271.16 g/mol. Its IUPAC name is 2-(aminomethyl)-4,5-bis(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name2-(aminomethyl)-4,5-bis(trifluoromethyl)benzaldehyde
PubChem CID118846578
Molecular FormulaC10H7F6NO
Molecular Weight271.16 g/mol
Exact Mass271.04
IUPAC Name2-(aminomethyl)-4,5-bis(trifluoromethyl)benzaldehyde
SMILESNCc1cc(C(F)(F)F)c(C(F)(F)F)cc1C=O
InChIInChI=1S/C10H7F6NO/c11-9(12,13)7-1-5(3-17)6(4-18)2-8(7)10(14,15)16/h1-2,4H,3,17H2
InChIKeyLBCABHOOEVYEJJ-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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Related Compounds

2-(aminomethyl)-4,5-difluorobenzaldehyde
CID 117276821
4-(bromomethyl)-2,5-bis(trifluoromethyl)benzaldehyde
CID 134618140
2-formyl-4,5-bis(trifluoromethyl)benzoyl chloride
CID 118828279
2-(aminomethyl)-4-fluoro-5-methylbenzaldehyde
CID 117276479
4-formyl-2,5-bis(trifluoromethyl)benzenesulfonamide
CID 134638617
4-formyl-2,5-bis(trifluoromethyl)benzamide
CID 119008889
4-amino-2-fluoro-5-(trifluoromethyl)benzaldehyde
CID 118846166
[2,4-dichloro-5-(trifluoromethyl)phenyl]methanamine
CID 171014545
4-(difluoromethoxy)-5-(trifluoromethyl)phthalaldehyde
CID 171026121
3-(aminomethyl)-4-fluoro-5-(trifluoromethyl)aniline
CID 131010835
[4-(aminomethyl)phenyl]methanamine;2-hydroxy-3-(trifluoromethyl)benzaldehyde
CID 175602654
5-fluoro-4-formyl-2-(trifluoromethyl)benzoic acid
CID 164892479

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-4,5-bis(trifluoromethyl)benzaldehyde?
The IUPAC name of 2-(aminomethyl)-4,5-bis(trifluoromethyl)benzaldehyde (CID 118846578) is 2-(aminomethyl)-4,5-bis(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 2-(aminomethyl)-4,5-bis(trifluoromethyl)benzaldehyde?
The canonical SMILES for 2-(aminomethyl)-4,5-bis(trifluoromethyl)benzaldehyde is NCc1cc(C(F)(F)F)c(C(F)(F)F)cc1C=O.
What is the InChIKey of 2-(aminomethyl)-4,5-bis(trifluoromethyl)benzaldehyde?
The InChIKey is LBCABHOOEVYEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F6NO/c11-9(12,13)7-1-5(3-17)6(4-18)2-8(7)10(14,15)16/h1-2,4H,3,17H2.
What are the key properties of 2-(aminomethyl)-4,5-bis(trifluoromethyl)benzaldehyde?
2-(aminomethyl)-4,5-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 2-(aminomethyl)-4,5-bis(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 118846578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).