2-[2-(aminomethyl)-4-(trifluoromethyl)phenyl]-3-sulfanylbenzaldehyde

C15H12F3NOS — CID 154015395

IUPAC2-[2-(aminomethyl)-4-(trifluoromethyl)phenyl]-3-sulfanylbenzaldehyde
SMILESNCc1cc(C(F)(F)F)ccc1-c1c(S)cccc1C=O
InChIInChI=1S/C15H12F3NOS/c16-15(17,18)11-4-5-12(10(6-11)7-19)14-9(8-20)2-1-3-13(14)21/h1-6,8,21H,7,19H2
InChIKeyYVDPLNIKMVHFDU-UHFFFAOYSA-N
MW311.33 g/mol
LogP3.93
Rot. Bonds3

About 2-[2-(aminomethyl)-4-(trifluoromethyl)phenyl]-3-sulfanylbenzaldehyde

2-[2-(aminomethyl)-4-(trifluoromethyl)phenyl]-3-sulfanylbenzaldehyde (PubChem CID 154015395) has the molecular formula C15H12F3NOS and a molecular weight of 311.33 g/mol. Its IUPAC name is 2-[2-(aminomethyl)-4-(trifluoromethyl)phenyl]-3-sulfanylbenzaldehyde.

Molecular Properties

Compound Name2-[2-(aminomethyl)-4-(trifluoromethyl)phenyl]-3-sulfanylbenzaldehyde
PubChem CID154015395
Molecular FormulaC15H12F3NOS
Molecular Weight311.33 g/mol
Exact Mass311.06
IUPAC Name2-[2-(aminomethyl)-4-(trifluoromethyl)phenyl]-3-sulfanylbenzaldehyde
SMILESNCc1cc(C(F)(F)F)ccc1-c1c(S)cccc1C=O
InChIInChI=1S/C15H12F3NOS/c16-15(17,18)11-4-5-12(10(6-11)7-19)14-9(8-20)2-1-3-13(14)21/h1-6,8,21H,7,19H2
InChIKeyYVDPLNIKMVHFDU-UHFFFAOYSA-N
XLogP3.93
TPSA43.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)-4-(trifluoromethyl)phenyl]-3-sulfanylbenzaldehyde?
The IUPAC name of 2-[2-(aminomethyl)-4-(trifluoromethyl)phenyl]-3-sulfanylbenzaldehyde (CID 154015395) is 2-[2-(aminomethyl)-4-(trifluoromethyl)phenyl]-3-sulfanylbenzaldehyde.
What is the SMILES notation for 2-[2-(aminomethyl)-4-(trifluoromethyl)phenyl]-3-sulfanylbenzaldehyde?
The canonical SMILES for 2-[2-(aminomethyl)-4-(trifluoromethyl)phenyl]-3-sulfanylbenzaldehyde is NCc1cc(C(F)(F)F)ccc1-c1c(S)cccc1C=O.
What is the InChIKey of 2-[2-(aminomethyl)-4-(trifluoromethyl)phenyl]-3-sulfanylbenzaldehyde?
The InChIKey is YVDPLNIKMVHFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NOS/c16-15(17,18)11-4-5-12(10(6-11)7-19)14-9(8-20)2-1-3-13(14)21/h1-6,8,21H,7,19H2.
What are the key properties of 2-[2-(aminomethyl)-4-(trifluoromethyl)phenyl]-3-sulfanylbenzaldehyde?
2-[2-(aminomethyl)-4-(trifluoromethyl)phenyl]-3-sulfanylbenzaldehyde has a molecular weight of 311.33 g/mol, XLogP of 3.93, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(aminomethyl)-4-(trifluoromethyl)phenyl]-3-sulfanylbenzaldehyde is sourced from PubChem (CID 154015395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).