tert-butyl 3-[5-chloro-2-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]prop-2-enoate

C15H14ClF3N4O2 — CID 66939179

IUPACtert-butyl 3-[5-chloro-2-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]prop-2-enoate
SMILESCC(C)(C)OC(=O)C=Cc1cc(Cl)ccc1-n1nnnc1C(F)(F)F
InChIInChI=1S/C15H14ClF3N4O2/c1-14(2,3)25-12(24)7-4-9-8-10(16)5-6-11(9)23-13(15(17,18)19)20-21-22-23/h4-8H,1-3H3
InChIKeyKXDJXOCFNCUUQF-UHFFFAOYSA-N
MW374.75 g/mol
LogP3.69
Rot. Bonds3

About tert-butyl 3-[5-chloro-2-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]prop-2-enoate

tert-butyl 3-[5-chloro-2-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]prop-2-enoate (PubChem CID 66939179) has the molecular formula C15H14ClF3N4O2 and a molecular weight of 374.75 g/mol. Its IUPAC name is tert-butyl 3-[5-chloro-2-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl 3-[5-chloro-2-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]prop-2-enoate
PubChem CID66939179
Molecular FormulaC15H14ClF3N4O2
Molecular Weight374.75 g/mol
Exact Mass374.08
IUPAC Nametert-butyl 3-[5-chloro-2-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]prop-2-enoate
SMILESCC(C)(C)OC(=O)C=Cc1cc(Cl)ccc1-n1nnnc1C(F)(F)F
InChIInChI=1S/C15H14ClF3N4O2/c1-14(2,3)25-12(24)7-4-9-8-10(16)5-6-11(9)23-13(15(17,18)19)20-21-22-23/h4-8H,1-3H3
InChIKeyKXDJXOCFNCUUQF-UHFFFAOYSA-N
XLogP3.69
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.75
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[4-chloro-2-(2-methoxy-2-oxoethyl)phenyl]prop-2-enoate
CID 69121713
methyl 3-(4-chloro-2-formylphenyl)prop-2-enoate
CID 75631786
tert-butyl (E)-3-(5-chloro-2-fluoro-4-isocyanophenyl)prop-2-enoate
CID 59377125
tert-butyl (E)-3-[4-chloro-2-(2-methoxy-2-oxoethyl)phenyl]prop-2-enoate;tert-butyl prop-2-enoate;methyl 2-(2-bromo-5-chlorophenyl)acetate
CID 162101100
tert-butyl 3-(2,5-dichloro-4-methoxyphenyl)prop-2-enoate
CID 123152558
2-bromo-4-chlorobenzaldehyde;methyl (E)-3-(2-bromo-4-chlorophenyl)prop-2-enoate
CID 158910064
tert-butyl 2-(4-chloro-2-formylphenoxy)acetate
CID 51357407
tert-butyl 2-(4-chloro-2-formylphenyl)prop-2-enoate
CID 164510941
tert-butyl (E)-3-(5-methoxy-2-morpholin-4-ylphenyl)prop-2-enoate
CID 133053467
tert-butyl 3-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 68895336
tert-butyl 4-[4-chloro-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 113080122
2-hydroxy-5-[5-(trifluoromethyl)tetrazol-1-yl]benzaldehyde;4-[5-(trifluoromethyl)tetrazol-1-yl]phenol
CID 160565992

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-chloro-2-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]prop-2-enoate?
The IUPAC name of tert-butyl 3-[5-chloro-2-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]prop-2-enoate (CID 66939179) is tert-butyl 3-[5-chloro-2-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]prop-2-enoate.
What is the SMILES notation for tert-butyl 3-[5-chloro-2-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]prop-2-enoate?
The canonical SMILES for tert-butyl 3-[5-chloro-2-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]prop-2-enoate is CC(C)(C)OC(=O)C=Cc1cc(Cl)ccc1-n1nnnc1C(F)(F)F.
What is the InChIKey of tert-butyl 3-[5-chloro-2-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]prop-2-enoate?
The InChIKey is KXDJXOCFNCUUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClF3N4O2/c1-14(2,3)25-12(24)7-4-9-8-10(16)5-6-11(9)23-13(15(17,18)19)20-21-22-23/h4-8H,1-3H3.
What are the key properties of tert-butyl 3-[5-chloro-2-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]prop-2-enoate?
tert-butyl 3-[5-chloro-2-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]prop-2-enoate has a molecular weight of 374.75 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-chloro-2-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]prop-2-enoate is sourced from PubChem (CID 66939179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).