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

C14H15BrF3NO2 — CID 76999894

IUPAC3-[4-bromo-2-[propyl(2,2,2-trifluoroethyl)amino]phenyl]prop-2-enoic acid
SMILESCCCN(CC(F)(F)F)c1cc(Br)ccc1C=CC(=O)O
InChIInChI=1S/C14H15BrF3NO2/c1-2-7-19(9-14(16,17)18)12-8-11(15)5-3-10(12)4-6-13(20)21/h3-6,8H,2,7,9H2,1H3,(H,20,21)
InChIKeyZQNSWUKDIGCMPN-UHFFFAOYSA-N
MW366.18 g/mol
LogP4.33
Rot. Bonds6

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

3-[4-bromo-2-[propyl(2,2,2-trifluoroethyl)amino]phenyl]prop-2-enoic acid (PubChem CID 76999894) has the molecular formula C14H15BrF3NO2 and a molecular weight of 366.18 g/mol. Its IUPAC name is 3-[4-bromo-2-[propyl(2,2,2-trifluoroethyl)amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-bromo-2-[propyl(2,2,2-trifluoroethyl)amino]phenyl]prop-2-enoic acid
PubChem CID76999894
Molecular FormulaC14H15BrF3NO2
Molecular Weight366.18 g/mol
Exact Mass365.02
IUPAC Name3-[4-bromo-2-[propyl(2,2,2-trifluoroethyl)amino]phenyl]prop-2-enoic acid
SMILESCCCN(CC(F)(F)F)c1cc(Br)ccc1C=CC(=O)O
InChIInChI=1S/C14H15BrF3NO2/c1-2-7-19(9-14(16,17)18)12-8-11(15)5-3-10(12)4-6-13(20)21/h3-6,8H,2,7,9H2,1H3,(H,20,21)
InChIKeyZQNSWUKDIGCMPN-UHFFFAOYSA-N
XLogP4.33
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.18
LogP ≤ 54.33
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 3-[4-bromo-2-[propyl(2,2,2-trifluoroethyl)amino]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-bromo-2-[propyl(2,2,2-trifluoroethyl)amino]phenyl]prop-2-enoic acid (CID 76999894) is 3-[4-bromo-2-[propyl(2,2,2-trifluoroethyl)amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-bromo-2-[propyl(2,2,2-trifluoroethyl)amino]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-bromo-2-[propyl(2,2,2-trifluoroethyl)amino]phenyl]prop-2-enoic acid is CCCN(CC(F)(F)F)c1cc(Br)ccc1C=CC(=O)O.
What is the InChIKey of 3-[4-bromo-2-[propyl(2,2,2-trifluoroethyl)amino]phenyl]prop-2-enoic acid?
The InChIKey is ZQNSWUKDIGCMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrF3NO2/c1-2-7-19(9-14(16,17)18)12-8-11(15)5-3-10(12)4-6-13(20)21/h3-6,8H,2,7,9H2,1H3,(H,20,21).
What are the key properties of 3-[4-bromo-2-[propyl(2,2,2-trifluoroethyl)amino]phenyl]prop-2-enoic acid?
3-[4-bromo-2-[propyl(2,2,2-trifluoroethyl)amino]phenyl]prop-2-enoic acid has a molecular weight of 366.18 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-2-[propyl(2,2,2-trifluoroethyl)amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76999894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).