2-[2-(aminomethyl)-5-(trifluoromethyl)phenyl]sulfanylbenzaldehyde

C15H12F3NOS — CID 129078878

IUPAC2-[2-(aminomethyl)-5-(trifluoromethyl)phenyl]sulfanylbenzaldehyde
SMILESNCc1ccc(C(F)(F)F)cc1Sc1ccccc1C=O
InChIInChI=1S/C15H12F3NOS/c16-15(17,18)12-6-5-10(8-19)14(7-12)21-13-4-2-1-3-11(13)9-20/h1-7,9H,8,19H2
InChIKeyXZXXPIDRBMNLGJ-UHFFFAOYSA-N
MW311.33 g/mol
LogP4.13
Rot. Bonds4

About 2-[2-(aminomethyl)-5-(trifluoromethyl)phenyl]sulfanylbenzaldehyde

2-[2-(aminomethyl)-5-(trifluoromethyl)phenyl]sulfanylbenzaldehyde (PubChem CID 129078878) has the molecular formula C15H12F3NOS and a molecular weight of 311.33 g/mol. Its IUPAC name is 2-[2-(aminomethyl)-5-(trifluoromethyl)phenyl]sulfanylbenzaldehyde.

Molecular Properties

Compound Name2-[2-(aminomethyl)-5-(trifluoromethyl)phenyl]sulfanylbenzaldehyde
PubChem CID129078878
Molecular FormulaC15H12F3NOS
Molecular Weight311.33 g/mol
Exact Mass311.06
IUPAC Name2-[2-(aminomethyl)-5-(trifluoromethyl)phenyl]sulfanylbenzaldehyde
SMILESNCc1ccc(C(F)(F)F)cc1Sc1ccccc1C=O
InChIInChI=1S/C15H12F3NOS/c16-15(17,18)12-6-5-10(8-19)14(7-12)21-13-4-2-1-3-11(13)9-20/h1-7,9H,8,19H2
InChIKeyXZXXPIDRBMNLGJ-UHFFFAOYSA-N
XLogP4.13
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 54.13
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-[4-(Trifluoromethyl)phenylthio]benzamide
CID 11220202
2-Methylsulfanyl-4-(trifluoromethyl)benzamide
CID 67364487
4-(Fluoromethyl)-2-methylsulfanylbenzamide
CID 91599124
2-Phenylsulfanyl-4-(trifluoromethyl)benzaldehyde
CID 117896546
2-[2-(Aminomethyl)-4-fluorophenyl]sulfanylbenzaldehyde
CID 129078854
N-[[2-(2-formylphenyl)sulfanyl-4-(trifluoromethyl)phenyl]methyl]-2-methylpropane-2-sulfinamide
CID 129079066
2-[2-(Aminomethyl)-6-fluorophenyl]sulfanylbenzaldehyde
CID 129079119
2-[2-(Aminomethyl)-3-fluorophenyl]sulfanylbenzaldehyde
CID 129079159
2-[2-(Aminomethyl)-4-(trifluoromethyl)phenyl]sulfanylbenzaldehyde
CID 129079201
N-[[2-(2-formylphenyl)sulfanyl-5-(trifluoromethyl)phenyl]methyl]-2-methylpropane-2-sulfinamide
CID 129079287
N-[[5-fluoro-2-(2-formylphenyl)sulfanylphenyl]methyl]-2-methylpropane-2-sulfinamide
CID 129079312
N-[[3-fluoro-2-(2-formylphenyl)sulfanylphenyl]methyl]-2-methylpropane-2-sulfinamide
CID 129079377

Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)-5-(trifluoromethyl)phenyl]sulfanylbenzaldehyde?
The IUPAC name of 2-[2-(aminomethyl)-5-(trifluoromethyl)phenyl]sulfanylbenzaldehyde (CID 129078878) is 2-[2-(aminomethyl)-5-(trifluoromethyl)phenyl]sulfanylbenzaldehyde.
What is the SMILES notation for 2-[2-(aminomethyl)-5-(trifluoromethyl)phenyl]sulfanylbenzaldehyde?
The canonical SMILES for 2-[2-(aminomethyl)-5-(trifluoromethyl)phenyl]sulfanylbenzaldehyde is NCc1ccc(C(F)(F)F)cc1Sc1ccccc1C=O.
What is the InChIKey of 2-[2-(aminomethyl)-5-(trifluoromethyl)phenyl]sulfanylbenzaldehyde?
The InChIKey is XZXXPIDRBMNLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NOS/c16-15(17,18)12-6-5-10(8-19)14(7-12)21-13-4-2-1-3-11(13)9-20/h1-7,9H,8,19H2.
What are the key properties of 2-[2-(aminomethyl)-5-(trifluoromethyl)phenyl]sulfanylbenzaldehyde?
2-[2-(aminomethyl)-5-(trifluoromethyl)phenyl]sulfanylbenzaldehyde has a molecular weight of 311.33 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(aminomethyl)-5-(trifluoromethyl)phenyl]sulfanylbenzaldehyde is sourced from PubChem (CID 129078878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).