2-[2-(aminomethyl)-6-chloro-4-(trifluoromethyl)phenyl]sulfanylbenzaldehyde

C15H11ClF3NOS — CID 129079359

IUPAC2-[2-(aminomethyl)-6-chloro-4-(trifluoromethyl)phenyl]sulfanylbenzaldehyde
SMILESNCc1cc(C(F)(F)F)cc(Cl)c1Sc1ccccc1C=O
InChIInChI=1S/C15H11ClF3NOS/c16-12-6-11(15(17,18)19)5-10(7-20)14(12)22-13-4-2-1-3-9(13)8-21/h1-6,8H,7,20H2
InChIKeyHYEMIISAYHJKDQ-UHFFFAOYSA-N
MW345.77 g/mol
LogP4.78
Rot. Bonds4

About 2-[2-(aminomethyl)-6-chloro-4-(trifluoromethyl)phenyl]sulfanylbenzaldehyde

2-[2-(aminomethyl)-6-chloro-4-(trifluoromethyl)phenyl]sulfanylbenzaldehyde (PubChem CID 129079359) has the molecular formula C15H11ClF3NOS and a molecular weight of 345.77 g/mol. Its IUPAC name is 2-[2-(aminomethyl)-6-chloro-4-(trifluoromethyl)phenyl]sulfanylbenzaldehyde.

Molecular Properties

Compound Name2-[2-(aminomethyl)-6-chloro-4-(trifluoromethyl)phenyl]sulfanylbenzaldehyde
PubChem CID129079359
Molecular FormulaC15H11ClF3NOS
Molecular Weight345.77 g/mol
Exact Mass345.02
IUPAC Name2-[2-(aminomethyl)-6-chloro-4-(trifluoromethyl)phenyl]sulfanylbenzaldehyde
SMILESNCc1cc(C(F)(F)F)cc(Cl)c1Sc1ccccc1C=O
InChIInChI=1S/C15H11ClF3NOS/c16-12-6-11(15(17,18)19)5-10(7-20)14(12)22-13-4-2-1-3-9(13)8-21/h1-6,8H,7,20H2
InChIKeyHYEMIISAYHJKDQ-UHFFFAOYSA-N
XLogP4.78
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.77
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)-6-chloro-4-(trifluoromethyl)phenyl]sulfanylbenzaldehyde?
The IUPAC name of 2-[2-(aminomethyl)-6-chloro-4-(trifluoromethyl)phenyl]sulfanylbenzaldehyde (CID 129079359) is 2-[2-(aminomethyl)-6-chloro-4-(trifluoromethyl)phenyl]sulfanylbenzaldehyde.
What is the SMILES notation for 2-[2-(aminomethyl)-6-chloro-4-(trifluoromethyl)phenyl]sulfanylbenzaldehyde?
The canonical SMILES for 2-[2-(aminomethyl)-6-chloro-4-(trifluoromethyl)phenyl]sulfanylbenzaldehyde is NCc1cc(C(F)(F)F)cc(Cl)c1Sc1ccccc1C=O.
What is the InChIKey of 2-[2-(aminomethyl)-6-chloro-4-(trifluoromethyl)phenyl]sulfanylbenzaldehyde?
The InChIKey is HYEMIISAYHJKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF3NOS/c16-12-6-11(15(17,18)19)5-10(7-20)14(12)22-13-4-2-1-3-9(13)8-21/h1-6,8H,7,20H2.
What are the key properties of 2-[2-(aminomethyl)-6-chloro-4-(trifluoromethyl)phenyl]sulfanylbenzaldehyde?
2-[2-(aminomethyl)-6-chloro-4-(trifluoromethyl)phenyl]sulfanylbenzaldehyde has a molecular weight of 345.77 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(aminomethyl)-6-chloro-4-(trifluoromethyl)phenyl]sulfanylbenzaldehyde is sourced from PubChem (CID 129079359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).