2-[5-(2-amino-1-phenylethyl)-2-chlorothiophen-3-yl]-3-fluorobenzaldehyde

C19H15ClFNOS — CID 172604867

IUPAC2-[5-(2-amino-1-phenylethyl)-2-chlorothiophen-3-yl]-3-fluorobenzaldehyde
SMILESNCC(c1ccccc1)c1cc(-c2c(F)cccc2C=O)c(Cl)s1
InChIInChI=1S/C19H15ClFNOS/c20-19-14(18-13(11-23)7-4-8-16(18)21)9-17(24-19)15(10-22)12-5-2-1-3-6-12/h1-9,11,15H,10,22H2
InChIKeyFEDPATVVKJMTPV-UHFFFAOYSA-N
MW359.85 g/mol
LogP5.11
Rot. Bonds5

About 2-[5-(2-amino-1-phenylethyl)-2-chlorothiophen-3-yl]-3-fluorobenzaldehyde

2-[5-(2-amino-1-phenylethyl)-2-chlorothiophen-3-yl]-3-fluorobenzaldehyde (PubChem CID 172604867) has the molecular formula C19H15ClFNOS and a molecular weight of 359.85 g/mol. Its IUPAC name is 2-[5-(2-amino-1-phenylethyl)-2-chlorothiophen-3-yl]-3-fluorobenzaldehyde.

Molecular Properties

Compound Name2-[5-(2-amino-1-phenylethyl)-2-chlorothiophen-3-yl]-3-fluorobenzaldehyde
PubChem CID172604867
Molecular FormulaC19H15ClFNOS
Molecular Weight359.85 g/mol
Exact Mass359.05
IUPAC Name2-[5-(2-amino-1-phenylethyl)-2-chlorothiophen-3-yl]-3-fluorobenzaldehyde
SMILESNCC(c1ccccc1)c1cc(-c2c(F)cccc2C=O)c(Cl)s1
InChIInChI=1S/C19H15ClFNOS/c20-19-14(18-13(11-23)7-4-8-16(18)21)9-17(24-19)15(10-22)12-5-2-1-3-6-12/h1-9,11,15H,10,22H2
InChIKeyFEDPATVVKJMTPV-UHFFFAOYSA-N
XLogP5.11
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.85
LogP ≤ 55.11
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-[5-(2-amino-1-phenylethyl)-2-chlorothiophen-3-yl]-3-fluorobenzaldehyde?
The IUPAC name of 2-[5-(2-amino-1-phenylethyl)-2-chlorothiophen-3-yl]-3-fluorobenzaldehyde (CID 172604867) is 2-[5-(2-amino-1-phenylethyl)-2-chlorothiophen-3-yl]-3-fluorobenzaldehyde.
What is the SMILES notation for 2-[5-(2-amino-1-phenylethyl)-2-chlorothiophen-3-yl]-3-fluorobenzaldehyde?
The canonical SMILES for 2-[5-(2-amino-1-phenylethyl)-2-chlorothiophen-3-yl]-3-fluorobenzaldehyde is NCC(c1ccccc1)c1cc(-c2c(F)cccc2C=O)c(Cl)s1.
What is the InChIKey of 2-[5-(2-amino-1-phenylethyl)-2-chlorothiophen-3-yl]-3-fluorobenzaldehyde?
The InChIKey is FEDPATVVKJMTPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFNOS/c20-19-14(18-13(11-23)7-4-8-16(18)21)9-17(24-19)15(10-22)12-5-2-1-3-6-12/h1-9,11,15H,10,22H2.
What are the key properties of 2-[5-(2-amino-1-phenylethyl)-2-chlorothiophen-3-yl]-3-fluorobenzaldehyde?
2-[5-(2-amino-1-phenylethyl)-2-chlorothiophen-3-yl]-3-fluorobenzaldehyde has a molecular weight of 359.85 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-amino-1-phenylethyl)-2-chlorothiophen-3-yl]-3-fluorobenzaldehyde is sourced from PubChem (CID 172604867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).