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

C11H9F3O3 — CID 134650054

IUPAC(E)-3-[2-methyl-3-(trifluoromethoxy)phenyl]prop-2-enoic acid
SMILESCc1c(/C=C/C(=O)O)cccc1OC(F)(F)F
InChIInChI=1S/C11H9F3O3/c1-7-8(5-6-10(15)16)3-2-4-9(7)17-11(12,13)14/h2-6H,1H3,(H,15,16)/b6-5+
InChIKeyIWKYZPANUJOFGI-AATRIKPKSA-N
MW246.18 g/mol
LogP2.99
Rot. Bonds3

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

(E)-3-[2-methyl-3-(trifluoromethoxy)phenyl]prop-2-enoic acid (PubChem CID 134650054) has the molecular formula C11H9F3O3 and a molecular weight of 246.18 g/mol. Its IUPAC name is (E)-3-[2-methyl-3-(trifluoromethoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-methyl-3-(trifluoromethoxy)phenyl]prop-2-enoic acid
PubChem CID134650054
Molecular FormulaC11H9F3O3
Molecular Weight246.18 g/mol
Exact Mass246.05
IUPAC Name(E)-3-[2-methyl-3-(trifluoromethoxy)phenyl]prop-2-enoic acid
SMILESCc1c(/C=C/C(=O)O)cccc1OC(F)(F)F
InChIInChI=1S/C11H9F3O3/c1-7-8(5-6-10(15)16)3-2-4-9(7)17-11(12,13)14/h2-6H,1H3,(H,15,16)/b6-5+
InChIKeyIWKYZPANUJOFGI-AATRIKPKSA-N
XLogP2.99
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 ≤ 52.99
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

(E)-3-[3-(trifluoromethoxy)-2-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 170999480
(E)-3-[2-(difluoromethyl)-3-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 170998841
2-formyl-6-(trifluoromethoxy)benzoic acid
CID 86042749
3-[5-chloro-2-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 57367860
(E)-3-[4-methyl-3-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 134650057
(E)-3-(2-methyl-3-phenylphenyl)prop-2-enoic acid
CID 135366690
(E)-3-[3-methoxy-2-(4,4,4-trifluorobutoxy)phenyl]prop-2-enoic acid
CID 115514444
(E)-3-[2-(hydroxymethyl)-3-methoxyphenyl]prop-2-enoic acid
CID 153427172
(E)-3-[2-bromo-4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 167530765
(E)-3-[3-[2-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid
CID 16768784
(E)-3-[3-amino-2-bromo-4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 134624085
(E)-3-[2-iodo-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 134650049

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-methyl-3-(trifluoromethoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-methyl-3-(trifluoromethoxy)phenyl]prop-2-enoic acid (CID 134650054) is (E)-3-[2-methyl-3-(trifluoromethoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-methyl-3-(trifluoromethoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-methyl-3-(trifluoromethoxy)phenyl]prop-2-enoic acid is Cc1c(/C=C/C(=O)O)cccc1OC(F)(F)F.
What is the InChIKey of (E)-3-[2-methyl-3-(trifluoromethoxy)phenyl]prop-2-enoic acid?
The InChIKey is IWKYZPANUJOFGI-AATRIKPKSA-N. The full InChI is InChI=1S/C11H9F3O3/c1-7-8(5-6-10(15)16)3-2-4-9(7)17-11(12,13)14/h2-6H,1H3,(H,15,16)/b6-5+.
What are the key properties of (E)-3-[2-methyl-3-(trifluoromethoxy)phenyl]prop-2-enoic acid?
(E)-3-[2-methyl-3-(trifluoromethoxy)phenyl]prop-2-enoic acid has a molecular weight of 246.18 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-methyl-3-(trifluoromethoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 134650054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).