ethyl 3-chloropropanoate;ethyl 3-[5-[2-[3-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]propanoate;2-(2H-tetrazol-5-yl)-N-[3-(trifluoromethyl)phenyl]aniline

C38H37ClF6N10O4 — CID 161217670

About ethyl 3-chloropropanoate;ethyl 3-[5-[2-[3-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]propanoate;2-(2H-tetrazol-5-yl)-N-[3-(trifluoromethyl)phenyl]aniline

ethyl 3-chloropropanoate;ethyl 3-[5-[2-[3-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]propanoate;2-(2H-tetrazol-5-yl)-N-[3-(trifluoromethyl)phenyl]aniline (PubChem CID 161217670) has the molecular formula C38H37ClF6N10O4 and a molecular weight of 847.22 g/mol. Its IUPAC name is ethyl 3-chloropropanoate;ethyl 3-[5-[2-[3-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]propanoate;2-(2H-tetrazol-5-yl)-N-[3-(trifluoromethyl)phenyl]aniline.

Molecular Properties

• Compound Name: ethyl 3-chloropropanoate;ethyl 3-[5-[2-[3-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]propanoate;2-(2H-tetrazol-5-yl)-N-[3-(trifluoromethyl)phenyl]aniline
• PubChem CID: 161217670
• Molecular Formula: C38H37ClF6N10O4
• Molecular Weight: 847.22 g/mol
• Exact Mass: 846.26
• IUPAC Name: ethyl 3-chloropropanoate;ethyl 3-[5-[2-[3-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]propanoate;2-(2H-tetrazol-5-yl)-N-[3-(trifluoromethyl)phenyl]aniline
• SMILES: CCOC(=O)CCCl.CCOC(=O)CCn1nnc(-c2ccccc2Nc2cccc(C(F)(F)F)c2)n1.FC(F)(F)c1cccc(Nc2ccccc2-c2nn[nH]n2)c1
• InChI: InChI=1S/C19H18F3N5O2.C14H10F3N5.C5H9ClO2/c1-2-29-17(28)10-11-27-25-18(24-26-27)15-8-3-4-9-16(15)23-14-7-5-6-13(12-14)19(20,21)22;15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13-19-21-22-20-13;1-2-8-5(7)3-4-6/h3-9,12,23H,2,10-11H2,1H3;1-8,18H,(H,19,20,21,22);2-4H2,1H3
• InChIKey: UXBWNXHPOIGBGC-UHFFFAOYSA-N
• XLogP: 8.86
• TPSA: 174.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	847.22
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloropropanoate;ethyl 3-[5-[2-[3-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]propanoate;2-(2H-tetrazol-5-yl)-N-[3-(trifluoromethyl)phenyl]aniline?

The IUPAC name of ethyl 3-chloropropanoate;ethyl 3-[5-[2-[3-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]propanoate;2-(2H-tetrazol-5-yl)-N-[3-(trifluoromethyl)phenyl]aniline (CID 161217670) is ethyl 3-chloropropanoate;ethyl 3-[5-[2-[3-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]propanoate;2-(2H-tetrazol-5-yl)-N-[3-(trifluoromethyl)phenyl]aniline.

What is the SMILES notation for ethyl 3-chloropropanoate;ethyl 3-[5-[2-[3-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]propanoate;2-(2H-tetrazol-5-yl)-N-[3-(trifluoromethyl)phenyl]aniline?

The canonical SMILES for ethyl 3-chloropropanoate;ethyl 3-[5-[2-[3-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]propanoate;2-(2H-tetrazol-5-yl)-N-[3-(trifluoromethyl)phenyl]aniline is CCOC(=O)CCCl.CCOC(=O)CCn1nnc(-c2ccccc2Nc2cccc(C(F)(F)F)c2)n1.FC(F)(F)c1cccc(Nc2ccccc2-c2nn[nH]n2)c1.

What is the InChIKey of ethyl 3-chloropropanoate;ethyl 3-[5-[2-[3-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]propanoate;2-(2H-tetrazol-5-yl)-N-[3-(trifluoromethyl)phenyl]aniline?

The InChIKey is UXBWNXHPOIGBGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N5O2.C14H10F3N5.C5H9ClO2/c1-2-29-17(28)10-11-27-25-18(24-26-27)15-8-3-4-9-16(15)23-14-7-5-6-13(12-14)19(20,21)22;15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13-19-21-22-20-13;1-2-8-5(7)3-4-6/h3-9,12,23H,2,10-11H2,1H3;1-8,18H,(H,19,20,21,22);2-4H2,1H3.

What are the key properties of ethyl 3-chloropropanoate;ethyl 3-[5-[2-[3-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]propanoate;2-(2H-tetrazol-5-yl)-N-[3-(trifluoromethyl)phenyl]aniline?

ethyl 3-chloropropanoate;ethyl 3-[5-[2-[3-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]propanoate;2-(2H-tetrazol-5-yl)-N-[3-(trifluoromethyl)phenyl]aniline has a molecular weight of 847.22 g/mol, XLogP of 8.86, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-chloropropanoate;ethyl 3-[5-[2-[3-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]propanoate;2-(2H-tetrazol-5-yl)-N-[3-(trifluoromethyl)phenyl]aniline is sourced from PubChem (CID 161217670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).