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

C12H11BrF3NO2 — CID 60891412

IUPAC(E)-3-[4-bromo-2-[methyl(2,2,2-trifluoroethyl)amino]phenyl]prop-2-enoic acid
SMILESCN(CC(F)(F)F)c1cc(Br)ccc1/C=C/C(=O)O
InChIInChI=1S/C12H11BrF3NO2/c1-17(7-12(14,15)16)10-6-9(13)4-2-8(10)3-5-11(18)19/h2-6H,7H2,1H3,(H,18,19)/b5-3+
InChIKeyJYIZLFKQNHYMRD-HWKANZROSA-N
MW338.12 g/mol
LogP3.55
Rot. Bonds4

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

(E)-3-[4-bromo-2-[methyl(2,2,2-trifluoroethyl)amino]phenyl]prop-2-enoic acid (PubChem CID 60891412) has the molecular formula C12H11BrF3NO2 and a molecular weight of 338.12 g/mol. Its IUPAC name is (E)-3-[4-bromo-2-[methyl(2,2,2-trifluoroethyl)amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-bromo-2-[methyl(2,2,2-trifluoroethyl)amino]phenyl]prop-2-enoic acid
PubChem CID60891412
Molecular FormulaC12H11BrF3NO2
Molecular Weight338.12 g/mol
Exact Mass336.99
IUPAC Name(E)-3-[4-bromo-2-[methyl(2,2,2-trifluoroethyl)amino]phenyl]prop-2-enoic acid
SMILESCN(CC(F)(F)F)c1cc(Br)ccc1/C=C/C(=O)O
InChIInChI=1S/C12H11BrF3NO2/c1-17(7-12(14,15)16)10-6-9(13)4-2-8(10)3-5-11(18)19/h2-6H,7H2,1H3,(H,18,19)/b5-3+
InChIKeyJYIZLFKQNHYMRD-HWKANZROSA-N
XLogP3.55
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.12
LogP ≤ 53.55
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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Related Compounds

6-bromo-1-(2-methylpropyl)-2,3-dihydroindole;(E)-but-2-enedioic acid
CID 52942378
4-(4-bromophenyl)-2-[2-(trifluoromethyl)phenyl]-3H-oxazin-6-one
CID 134850537
(2Z)-2-(4,4-difluoro-1-methyl-2,3-dihydro-1-benzazepin-5-ylidene)acetic acid
CID 59870782
1-[2-bromo-5-(trifluoromethyl)phenyl]-2H-pyridine-4-carboxylic acid
CID 140199976
7-Bromo-1-ethyl-6-fluoroquinolin-2-one
CID 140357192
7-Bromo-1-(2,2,2-trifluoroethyl)quinolin-2-one
CID 157032808
1-(5-Bromo-4-fluoro-2-methylphenyl)-2-oxo-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 176340524
(2E)-2-(4,4-difluoro-1-methyl-2,3-dihydro-1-benzazepin-5-ylidene)acetic acid
CID 20719675
(E)-3-[2-[bis(prop-2-enyl)amino]-5-fluorophenyl]prop-2-enoic acid
CID 43313003
(E)-3-[2-(diethylamino)-5-fluorophenyl]prop-2-enoic acid
CID 43313017
(E)-3-[2-(dipropylamino)-5-fluorophenyl]prop-2-enoic acid
CID 43313037
(E)-3-[2-[butyl(methyl)amino]-5-fluorophenyl]prop-2-enoic acid
CID 43313052

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-bromo-2-[methyl(2,2,2-trifluoroethyl)amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-bromo-2-[methyl(2,2,2-trifluoroethyl)amino]phenyl]prop-2-enoic acid (CID 60891412) is (E)-3-[4-bromo-2-[methyl(2,2,2-trifluoroethyl)amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-bromo-2-[methyl(2,2,2-trifluoroethyl)amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-bromo-2-[methyl(2,2,2-trifluoroethyl)amino]phenyl]prop-2-enoic acid is CN(CC(F)(F)F)c1cc(Br)ccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[4-bromo-2-[methyl(2,2,2-trifluoroethyl)amino]phenyl]prop-2-enoic acid?
The InChIKey is JYIZLFKQNHYMRD-HWKANZROSA-N. The full InChI is InChI=1S/C12H11BrF3NO2/c1-17(7-12(14,15)16)10-6-9(13)4-2-8(10)3-5-11(18)19/h2-6H,7H2,1H3,(H,18,19)/b5-3+.
What are the key properties of (E)-3-[4-bromo-2-[methyl(2,2,2-trifluoroethyl)amino]phenyl]prop-2-enoic acid?
(E)-3-[4-bromo-2-[methyl(2,2,2-trifluoroethyl)amino]phenyl]prop-2-enoic acid has a molecular weight of 338.12 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-bromo-2-[methyl(2,2,2-trifluoroethyl)amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 60891412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).