(E)-3-[3-(3,3,3-trifluoropropoxymethyl)phenyl]prop-2-enoic acid

C13H13F3O3 — CID 82958307

IUPAC(E)-3-[3-(3,3,3-trifluoropropoxymethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(COCCC(F)(F)F)c1
InChIInChI=1S/C13H13F3O3/c14-13(15,16)6-7-19-9-11-3-1-2-10(8-11)4-5-12(17)18/h1-5,8H,6-7,9H2,(H,17,18)/b5-4+
InChIKeyUGYNEWILXPCPGS-SNAWJCMRSA-N
MW274.24 g/mol
LogP3.25
Rot. Bonds6

About (E)-3-[3-(3,3,3-trifluoropropoxymethyl)phenyl]prop-2-enoic acid

(E)-3-[3-(3,3,3-trifluoropropoxymethyl)phenyl]prop-2-enoic acid (PubChem CID 82958307) has the molecular formula C13H13F3O3 and a molecular weight of 274.24 g/mol. Its IUPAC name is (E)-3-[3-(3,3,3-trifluoropropoxymethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(3,3,3-trifluoropropoxymethyl)phenyl]prop-2-enoic acid
PubChem CID82958307
Molecular FormulaC13H13F3O3
Molecular Weight274.24 g/mol
Exact Mass274.08
IUPAC Name(E)-3-[3-(3,3,3-trifluoropropoxymethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(COCCC(F)(F)F)c1
InChIInChI=1S/C13H13F3O3/c14-13(15,16)6-7-19-9-11-3-1-2-10(8-11)4-5-12(17)18/h1-5,8H,6-7,9H2,(H,17,18)/b5-4+
InChIKeyUGYNEWILXPCPGS-SNAWJCMRSA-N
XLogP3.25
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-(4,4,4-trifluorobutoxymethyl)phenyl]prop-2-enoic acid
CID 82787822
3-[3-(2-methylpropoxymethyl)phenyl]prop-2-enoic acid
CID 54974638
3-[3-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76907769
3-[3-[(4,4,4-trifluorobutanoylamino)methyl]phenyl]prop-2-enoic acid
CID 77099530
(E)-3-[3-[2-(trifluoromethylsulfonyloxy)ethyl]phenyl]prop-2-enoic acid
CID 174429672
(E)-3-[3-[(2,6-difluorophenoxy)methyl]phenyl]prop-2-enoic acid
CID 81265052
3-[3-(cyclohexylmethoxymethyl)phenyl]prop-2-enoic acid
CID 76942603
3-[3-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]prop-2-enoic acid
CID 76905204
(E)-3-[3-[(3-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 29018393
3-[4-[(3-chlorophenyl)methoxymethyl]phenyl]prop-2-enoic acid
CID 77056894
(E)-3-[3-[[2-ethoxyethyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 81061711
(E)-3-[3-[(2-amino-2-oxoethoxy)methyl]phenyl]prop-2-enamide
CID 102120287

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(3,3,3-trifluoropropoxymethyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(3,3,3-trifluoropropoxymethyl)phenyl]prop-2-enoic acid (CID 82958307) is (E)-3-[3-(3,3,3-trifluoropropoxymethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(3,3,3-trifluoropropoxymethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(3,3,3-trifluoropropoxymethyl)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cccc(COCCC(F)(F)F)c1.
What is the InChIKey of (E)-3-[3-(3,3,3-trifluoropropoxymethyl)phenyl]prop-2-enoic acid?
The InChIKey is UGYNEWILXPCPGS-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H13F3O3/c14-13(15,16)6-7-19-9-11-3-1-2-10(8-11)4-5-12(17)18/h1-5,8H,6-7,9H2,(H,17,18)/b5-4+.
What are the key properties of (E)-3-[3-(3,3,3-trifluoropropoxymethyl)phenyl]prop-2-enoic acid?
(E)-3-[3-(3,3,3-trifluoropropoxymethyl)phenyl]prop-2-enoic acid has a molecular weight of 274.24 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(3,3,3-trifluoropropoxymethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 82958307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).