2-[2-amino-5-chloro-4-[3-(trifluoromethyl)phenyl]thiophen-3-yl]benzaldehyde

C18H11ClF3NOS — CID 87618402

IUPAC2-[2-amino-5-chloro-4-[3-(trifluoromethyl)phenyl]thiophen-3-yl]benzaldehyde
SMILESNc1sc(Cl)c(-c2cccc(C(F)(F)F)c2)c1-c1ccccc1C=O
InChIInChI=1S/C18H11ClF3NOS/c19-16-14(10-5-3-6-12(8-10)18(20,21)22)15(17(23)25-16)13-7-2-1-4-11(13)9-24/h1-9H,23H2
InChIKeyIGACLYUJFQUPIC-UHFFFAOYSA-N
MW381.81 g/mol
LogP6.15
Rot. Bonds3

About 2-[2-amino-5-chloro-4-[3-(trifluoromethyl)phenyl]thiophen-3-yl]benzaldehyde

2-[2-amino-5-chloro-4-[3-(trifluoromethyl)phenyl]thiophen-3-yl]benzaldehyde (PubChem CID 87618402) has the molecular formula C18H11ClF3NOS and a molecular weight of 381.81 g/mol. Its IUPAC name is 2-[2-amino-5-chloro-4-[3-(trifluoromethyl)phenyl]thiophen-3-yl]benzaldehyde.

Molecular Properties

Compound Name2-[2-amino-5-chloro-4-[3-(trifluoromethyl)phenyl]thiophen-3-yl]benzaldehyde
PubChem CID87618402
Molecular FormulaC18H11ClF3NOS
Molecular Weight381.81 g/mol
Exact Mass381.02
IUPAC Name2-[2-amino-5-chloro-4-[3-(trifluoromethyl)phenyl]thiophen-3-yl]benzaldehyde
SMILESNc1sc(Cl)c(-c2cccc(C(F)(F)F)c2)c1-c1ccccc1C=O
InChIInChI=1S/C18H11ClF3NOS/c19-16-14(10-5-3-6-12(8-10)18(20,21)22)15(17(23)25-16)13-7-2-1-4-11(13)9-24/h1-9H,23H2
InChIKeyIGACLYUJFQUPIC-UHFFFAOYSA-N
XLogP6.15
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.81
LogP ≤ 56.15
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-amino-5-chloro-4-[3-(trifluoromethyl)phenyl]thiophen-3-yl]benzaldehyde?
The IUPAC name of 2-[2-amino-5-chloro-4-[3-(trifluoromethyl)phenyl]thiophen-3-yl]benzaldehyde (CID 87618402) is 2-[2-amino-5-chloro-4-[3-(trifluoromethyl)phenyl]thiophen-3-yl]benzaldehyde.
What is the SMILES notation for 2-[2-amino-5-chloro-4-[3-(trifluoromethyl)phenyl]thiophen-3-yl]benzaldehyde?
The canonical SMILES for 2-[2-amino-5-chloro-4-[3-(trifluoromethyl)phenyl]thiophen-3-yl]benzaldehyde is Nc1sc(Cl)c(-c2cccc(C(F)(F)F)c2)c1-c1ccccc1C=O.
What is the InChIKey of 2-[2-amino-5-chloro-4-[3-(trifluoromethyl)phenyl]thiophen-3-yl]benzaldehyde?
The InChIKey is IGACLYUJFQUPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF3NOS/c19-16-14(10-5-3-6-12(8-10)18(20,21)22)15(17(23)25-16)13-7-2-1-4-11(13)9-24/h1-9H,23H2.
What are the key properties of 2-[2-amino-5-chloro-4-[3-(trifluoromethyl)phenyl]thiophen-3-yl]benzaldehyde?
2-[2-amino-5-chloro-4-[3-(trifluoromethyl)phenyl]thiophen-3-yl]benzaldehyde has a molecular weight of 381.81 g/mol, XLogP of 6.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-chloro-4-[3-(trifluoromethyl)phenyl]thiophen-3-yl]benzaldehyde is sourced from PubChem (CID 87618402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).