(Z)-2-methyl-3-[4-(trifluoromethoxy)phenyl]prop-2-enoic acid

C11H9F3O3 — CID 124656957

IUPAC(Z)-2-methyl-3-[4-(trifluoromethoxy)phenyl]prop-2-enoic acid
SMILESC/C(=C/c1ccc(OC(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C11H9F3O3/c1-7(10(15)16)6-8-2-4-9(5-3-8)17-11(12,13)14/h2-6H,1H3,(H,15,16)/b7-6-
InChIKeySZHVEHBNTSXDOL-SREVYHEPSA-N
MW246.18 g/mol
LogP3.07
Rot. Bonds3

About (Z)-2-methyl-3-[4-(trifluoromethoxy)phenyl]prop-2-enoic acid

(Z)-2-methyl-3-[4-(trifluoromethoxy)phenyl]prop-2-enoic acid (PubChem CID 124656957) has the molecular formula C11H9F3O3 and a molecular weight of 246.18 g/mol. Its IUPAC name is (Z)-2-methyl-3-[4-(trifluoromethoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-methyl-3-[4-(trifluoromethoxy)phenyl]prop-2-enoic acid
PubChem CID124656957
Molecular FormulaC11H9F3O3
Molecular Weight246.18 g/mol
Exact Mass246.05
IUPAC Name(Z)-2-methyl-3-[4-(trifluoromethoxy)phenyl]prop-2-enoic acid
SMILESC/C(=C/c1ccc(OC(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C11H9F3O3/c1-7(10(15)16)6-8-2-4-9(5-3-8)17-11(12,13)14/h2-6H,1H3,(H,15,16)/b7-6-
InChIKeySZHVEHBNTSXDOL-SREVYHEPSA-N
XLogP3.07
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.18
LogP ≤ 53.07
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-[4-(2-carboxyprop-1-enyl)phenyl]-2-methylprop-2-enoic acid
CID 54467707
2-methyl-3-[4-(trifluoromethoxy)phenyl]prop-2-enal
CID 79330887
3-[4-methoxy-3-(trifluoromethoxy)phenyl]-2-methylprop-2-enoic acid
CID 123489109
(E)-2-methyl-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoic acid
CID 170873008
3-(4-ethoxyphenyl)-2-methylprop-2-enoic acid
CID 54032507
3-(4-carbamoyloxyphenyl)-2-methylprop-2-enoic acid
CID 123813145
1-(2-nitroprop-1-enyl)-4-(trifluoromethoxy)benzene
CID 53396123
(E)-3-[4-(carboxymethoxy)phenyl]-2-methylprop-2-enoic acid
CID 170872967
3-[4-(4-acetyloxybenzoyl)oxyphenyl]-2-methylprop-2-enoic acid
CID 56627182
methyl 2-acetamido-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate
CID 165350656
(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 735857
(E)-2-methyl-3-(4-propanoyloxyphenyl)prop-2-enoic acid
CID 70408331

Frequently Asked Questions

What is the IUPAC name of (Z)-2-methyl-3-[4-(trifluoromethoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (Z)-2-methyl-3-[4-(trifluoromethoxy)phenyl]prop-2-enoic acid (CID 124656957) is (Z)-2-methyl-3-[4-(trifluoromethoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (Z)-2-methyl-3-[4-(trifluoromethoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (Z)-2-methyl-3-[4-(trifluoromethoxy)phenyl]prop-2-enoic acid is C/C(=C/c1ccc(OC(F)(F)F)cc1)C(=O)O.
What is the InChIKey of (Z)-2-methyl-3-[4-(trifluoromethoxy)phenyl]prop-2-enoic acid?
The InChIKey is SZHVEHBNTSXDOL-SREVYHEPSA-N. The full InChI is InChI=1S/C11H9F3O3/c1-7(10(15)16)6-8-2-4-9(5-3-8)17-11(12,13)14/h2-6H,1H3,(H,15,16)/b7-6-.
What are the key properties of (Z)-2-methyl-3-[4-(trifluoromethoxy)phenyl]prop-2-enoic acid?
(Z)-2-methyl-3-[4-(trifluoromethoxy)phenyl]prop-2-enoic acid has a molecular weight of 246.18 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-methyl-3-[4-(trifluoromethoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 124656957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).