ethyl 2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]propanoate

C19H18F3N5O2 — CID 142468238

IUPACethyl 2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]propanoate
SMILESCCOC(=O)C(C)n1nnc(-c2ccccc2Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C19H18F3N5O2/c1-3-29-18(28)12(2)27-25-17(24-26-27)15-6-4-5-7-16(15)23-14-10-8-13(9-11-14)19(20,21)22/h4-12,23H,3H2,1-2H3
InChIKeyHOXURUHXBLBBEO-UHFFFAOYSA-N
MW405.38 g/mol
LogP4.23
Rot. Bonds6

About ethyl 2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]propanoate

ethyl 2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]propanoate (PubChem CID 142468238) has the molecular formula C19H18F3N5O2 and a molecular weight of 405.38 g/mol. Its IUPAC name is ethyl 2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]propanoate
PubChem CID142468238
Molecular FormulaC19H18F3N5O2
Molecular Weight405.38 g/mol
Exact Mass405.14
IUPAC Nameethyl 2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]propanoate
SMILESCCOC(=O)C(C)n1nnc(-c2ccccc2Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C19H18F3N5O2/c1-3-29-18(28)12(2)27-25-17(24-26-27)15-6-4-5-7-16(15)23-14-10-8-13(9-11-14)19(20,21)22/h4-12,23H,3H2,1-2H3
InChIKeyHOXURUHXBLBBEO-UHFFFAOYSA-N
XLogP4.23
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.38
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]propanoate?
The IUPAC name of ethyl 2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]propanoate (CID 142468238) is ethyl 2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]propanoate.
What is the SMILES notation for ethyl 2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]propanoate?
The canonical SMILES for ethyl 2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]propanoate is CCOC(=O)C(C)n1nnc(-c2ccccc2Nc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of ethyl 2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]propanoate?
The InChIKey is HOXURUHXBLBBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N5O2/c1-3-29-18(28)12(2)27-25-17(24-26-27)15-6-4-5-7-16(15)23-14-10-8-13(9-11-14)19(20,21)22/h4-12,23H,3H2,1-2H3.
What are the key properties of ethyl 2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]propanoate?
ethyl 2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]propanoate has a molecular weight of 405.38 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]propanoate is sourced from PubChem (CID 142468238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).