3-[2-[methyl(3,3,3-trifluoropropyl)amino]phenyl]prop-2-enoic acid

C13H14F3NO2 — CID 77073251

IUPAC3-[2-[methyl(3,3,3-trifluoropropyl)amino]phenyl]prop-2-enoic acid
SMILESCN(CCC(F)(F)F)c1ccccc1C=CC(=O)O
InChIInChI=1S/C13H14F3NO2/c1-17(9-8-13(14,15)16)11-5-3-2-4-10(11)6-7-12(18)19/h2-7H,8-9H2,1H3,(H,18,19)
InChIKeyCKZXKBLDFDLYFX-UHFFFAOYSA-N
MW273.25 g/mol
LogP3.17
Rot. Bonds5

About 3-[2-[methyl(3,3,3-trifluoropropyl)amino]phenyl]prop-2-enoic acid

3-[2-[methyl(3,3,3-trifluoropropyl)amino]phenyl]prop-2-enoic acid (PubChem CID 77073251) has the molecular formula C13H14F3NO2 and a molecular weight of 273.25 g/mol. Its IUPAC name is 3-[2-[methyl(3,3,3-trifluoropropyl)amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[methyl(3,3,3-trifluoropropyl)amino]phenyl]prop-2-enoic acid
PubChem CID77073251
Molecular FormulaC13H14F3NO2
Molecular Weight273.25 g/mol
Exact Mass273.10
IUPAC Name3-[2-[methyl(3,3,3-trifluoropropyl)amino]phenyl]prop-2-enoic acid
SMILESCN(CCC(F)(F)F)c1ccccc1C=CC(=O)O
InChIInChI=1S/C13H14F3NO2/c1-17(9-8-13(14,15)16)11-5-3-2-4-10(11)6-7-12(18)19/h2-7H,8-9H2,1H3,(H,18,19)
InChIKeyCKZXKBLDFDLYFX-UHFFFAOYSA-N
XLogP3.17
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 53.17
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

3-[2-[methyl(2-methylbutan-2-yl)amino]phenyl]prop-2-enoic acid
CID 76996747
(E)-3-[6-[methyl(3,3,3-trifluoropropyl)amino]-3-pyridinyl]prop-2-enoic acid
CID 80633336
3-[2-[(2-chlorophenyl)methyl-methylamino]phenyl]prop-2-enoic acid
CID 76903787
3-[2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]phenyl]prop-2-enoic acid
CID 76912082
2-fluoro-6-[methyl(3,3,3-trifluoropropyl)amino]benzoic acid
CID 79512136
3-[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]phenyl]prop-2-enoic acid
CID 76912209
(E)-3-[2-[cyclopropyl(methyl)amino]phenyl]prop-2-enoic acid
CID 43265191
3-[2-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]phenyl]prop-2-enoic acid
CID 76912664
(1R)-1-[2-[methyl(3,3,3-trifluoropropyl)amino]phenyl]propan-1-ol
CID 113359035
(E)-3-[2-[(dimethylamino)methyl]phenyl]prop-2-enoic acid
CID 82239064
(E)-3-[3-methoxy-2-(4,4,4-trifluorobutoxy)phenyl]prop-2-enoic acid
CID 115514444
(E)-3-[2-[2-methoxyethyl(propan-2-yl)amino]phenyl]prop-2-enoic acid
CID 82960967

Frequently Asked Questions

What is the IUPAC name of 3-[2-[methyl(3,3,3-trifluoropropyl)amino]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-[methyl(3,3,3-trifluoropropyl)amino]phenyl]prop-2-enoic acid (CID 77073251) is 3-[2-[methyl(3,3,3-trifluoropropyl)amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[methyl(3,3,3-trifluoropropyl)amino]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[methyl(3,3,3-trifluoropropyl)amino]phenyl]prop-2-enoic acid is CN(CCC(F)(F)F)c1ccccc1C=CC(=O)O.
What is the InChIKey of 3-[2-[methyl(3,3,3-trifluoropropyl)amino]phenyl]prop-2-enoic acid?
The InChIKey is CKZXKBLDFDLYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO2/c1-17(9-8-13(14,15)16)11-5-3-2-4-10(11)6-7-12(18)19/h2-7H,8-9H2,1H3,(H,18,19).
What are the key properties of 3-[2-[methyl(3,3,3-trifluoropropyl)amino]phenyl]prop-2-enoic acid?
3-[2-[methyl(3,3,3-trifluoropropyl)amino]phenyl]prop-2-enoic acid has a molecular weight of 273.25 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[methyl(3,3,3-trifluoropropyl)amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 77073251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).