(E)-3-[4-fluoro-3-methyl-5-(trifluoromethyl)phenyl]prop-2-enoic acid

C11H8F4O2 — CID 86277682

IUPAC(E)-3-[4-fluoro-3-methyl-5-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESCc1cc(/C=C/C(=O)O)cc(C(F)(F)F)c1F
InChIInChI=1S/C11H8F4O2/c1-6-4-7(2-3-9(16)17)5-8(10(6)12)11(13,14)15/h2-5H,1H3,(H,16,17)/b3-2+
InChIKeyJWTWWSLPXHUYNI-NSCUHMNNSA-N
MW248.17 g/mol
LogP3.25
Rot. Bonds2

About (E)-3-[4-fluoro-3-methyl-5-(trifluoromethyl)phenyl]prop-2-enoic acid

(E)-3-[4-fluoro-3-methyl-5-(trifluoromethyl)phenyl]prop-2-enoic acid (PubChem CID 86277682) has the molecular formula C11H8F4O2 and a molecular weight of 248.17 g/mol. Its IUPAC name is (E)-3-[4-fluoro-3-methyl-5-(trifluoromethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-fluoro-3-methyl-5-(trifluoromethyl)phenyl]prop-2-enoic acid
PubChem CID86277682
Molecular FormulaC11H8F4O2
Molecular Weight248.17 g/mol
Exact Mass248.05
IUPAC Name(E)-3-[4-fluoro-3-methyl-5-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESCc1cc(/C=C/C(=O)O)cc(C(F)(F)F)c1F
InChIInChI=1S/C11H8F4O2/c1-6-4-7(2-3-9(16)17)5-8(10(6)12)11(13,14)15/h2-5H,1H3,(H,16,17)/b3-2+
InChIKeyJWTWWSLPXHUYNI-NSCUHMNNSA-N
XLogP3.25
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.17
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-bromo-3,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid
CID 134623557
(Z)-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 92907805
(E)-3-[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoic acid
CID 22134792
(E)-3-[4-iodo-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 134650053
(E)-3-[4-(2-methylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 59066667
(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoic acid
CID 689095
(E)-3-[3,4-bis(difluoromethoxy)-5-(trifluoromethyl)phenyl]prop-2-enoic acid;ethane
CID 144813034
3-[7-(trifluoromethyl)-1,3-benzodioxol-5-yl]prop-2-enoic acid
CID 123498927
3-[2-methyl-5-(trifluoromethyl)-4-pyridinyl]prop-2-enoic acid
CID 123409306
(E)-3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 63320807
(E)-3-[3-(3,5,5,8,8-pentamethylnaphthalen-2-yl)-4-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 154656084
(E)-3-[5-methyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoic acid
CID 118815133

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-fluoro-3-methyl-5-(trifluoromethyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-fluoro-3-methyl-5-(trifluoromethyl)phenyl]prop-2-enoic acid (CID 86277682) is (E)-3-[4-fluoro-3-methyl-5-(trifluoromethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-fluoro-3-methyl-5-(trifluoromethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-fluoro-3-methyl-5-(trifluoromethyl)phenyl]prop-2-enoic acid is Cc1cc(/C=C/C(=O)O)cc(C(F)(F)F)c1F.
What is the InChIKey of (E)-3-[4-fluoro-3-methyl-5-(trifluoromethyl)phenyl]prop-2-enoic acid?
The InChIKey is JWTWWSLPXHUYNI-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H8F4O2/c1-6-4-7(2-3-9(16)17)5-8(10(6)12)11(13,14)15/h2-5H,1H3,(H,16,17)/b3-2+.
What are the key properties of (E)-3-[4-fluoro-3-methyl-5-(trifluoromethyl)phenyl]prop-2-enoic acid?
(E)-3-[4-fluoro-3-methyl-5-(trifluoromethyl)phenyl]prop-2-enoic acid has a molecular weight of 248.17 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-fluoro-3-methyl-5-(trifluoromethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 86277682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).