3-[4-bromo-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]phenyl]prop-2-enoic acid

C14H15BrF3NO2 — CID 76999895

IUPAC3-[4-bromo-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]phenyl]prop-2-enoic acid
SMILESCC(C)N(CC(F)(F)F)c1cc(Br)ccc1C=CC(=O)O
InChIInChI=1S/C14H15BrF3NO2/c1-9(2)19(8-14(16,17)18)12-7-11(15)5-3-10(12)4-6-13(20)21/h3-7,9H,8H2,1-2H3,(H,20,21)
InChIKeyUQALNJMQPLMKKA-UHFFFAOYSA-N
MW366.18 g/mol
LogP4.32
Rot. Bonds5

About 3-[4-bromo-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]phenyl]prop-2-enoic acid

3-[4-bromo-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]phenyl]prop-2-enoic acid (PubChem CID 76999895) has the molecular formula C14H15BrF3NO2 and a molecular weight of 366.18 g/mol. Its IUPAC name is 3-[4-bromo-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-bromo-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]phenyl]prop-2-enoic acid
PubChem CID76999895
Molecular FormulaC14H15BrF3NO2
Molecular Weight366.18 g/mol
Exact Mass365.02
IUPAC Name3-[4-bromo-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]phenyl]prop-2-enoic acid
SMILESCC(C)N(CC(F)(F)F)c1cc(Br)ccc1C=CC(=O)O
InChIInChI=1S/C14H15BrF3NO2/c1-9(2)19(8-14(16,17)18)12-7-11(15)5-3-10(12)4-6-13(20)21/h3-7,9H,8H2,1-2H3,(H,20,21)
InChIKeyUQALNJMQPLMKKA-UHFFFAOYSA-N
XLogP4.32
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.18
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-bromo-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]phenyl]prop-2-enoic acid (CID 76999895) is 3-[4-bromo-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-bromo-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-bromo-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]phenyl]prop-2-enoic acid is CC(C)N(CC(F)(F)F)c1cc(Br)ccc1C=CC(=O)O.
What is the InChIKey of 3-[4-bromo-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]phenyl]prop-2-enoic acid?
The InChIKey is UQALNJMQPLMKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrF3NO2/c1-9(2)19(8-14(16,17)18)12-7-11(15)5-3-10(12)4-6-13(20)21/h3-7,9H,8H2,1-2H3,(H,20,21).
What are the key properties of 3-[4-bromo-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]phenyl]prop-2-enoic acid?
3-[4-bromo-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]phenyl]prop-2-enoic acid has a molecular weight of 366.18 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76999895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).