3-[5-chloro-2-(trifluoromethoxy)phenyl]prop-2-enoic acid

C10H6ClF3O3 — CID 57367860

IUPAC3-[5-chloro-2-(trifluoromethoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(Cl)ccc1OC(F)(F)F
InChIInChI=1S/C10H6ClF3O3/c11-7-2-3-8(17-10(12,13)14)6(5-7)1-4-9(15)16/h1-5H,(H,15,16)
InChIKeyAGCYIVNNYXJUKM-UHFFFAOYSA-N
MW266.60 g/mol
LogP3.34
Rot. Bonds3

About 3-[5-chloro-2-(trifluoromethoxy)phenyl]prop-2-enoic acid

3-[5-chloro-2-(trifluoromethoxy)phenyl]prop-2-enoic acid (PubChem CID 57367860) has the molecular formula C10H6ClF3O3 and a molecular weight of 266.60 g/mol. Its IUPAC name is 3-[5-chloro-2-(trifluoromethoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-chloro-2-(trifluoromethoxy)phenyl]prop-2-enoic acid
PubChem CID57367860
Molecular FormulaC10H6ClF3O3
Molecular Weight266.60 g/mol
Exact Mass266.00
IUPAC Name3-[5-chloro-2-(trifluoromethoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(Cl)ccc1OC(F)(F)F
InChIInChI=1S/C10H6ClF3O3/c11-7-2-3-8(17-10(12,13)14)6(5-7)1-4-9(15)16/h1-5H,(H,15,16)
InChIKeyAGCYIVNNYXJUKM-UHFFFAOYSA-N
XLogP3.34
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.60
LogP ≤ 53.34
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-(5-chloro-2-fluorophenyl)prop-2-enoic acid
CID 22292347
3-[3-chloro-4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 57367865
(E)-3-(2,5-dichlorophenyl)prop-2-enoic acid
CID 7014934
(E)-3-[5-chloro-2-(3-chloro-2-fluorophenoxy)phenyl]prop-2-enoic acid
CID 114859072
3-[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 20994416
(E)-3-[3-amino-2-bromo-4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 134624085
(E)-3-[5-amino-4-bromo-2-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 134629272
(E)-3-[2-ethoxy-5-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 170997964
3-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 22686650
3-(5-chloro-2-methylphenyl)prop-2-enoic acid
CID 54186583
(E)-3-[2-methyl-3-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 134650054
(E)-3-[3-(trifluoromethoxy)-2-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 170999480

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-(trifluoromethoxy)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[5-chloro-2-(trifluoromethoxy)phenyl]prop-2-enoic acid (CID 57367860) is 3-[5-chloro-2-(trifluoromethoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-chloro-2-(trifluoromethoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[5-chloro-2-(trifluoromethoxy)phenyl]prop-2-enoic acid is O=C(O)C=Cc1cc(Cl)ccc1OC(F)(F)F.
What is the InChIKey of 3-[5-chloro-2-(trifluoromethoxy)phenyl]prop-2-enoic acid?
The InChIKey is AGCYIVNNYXJUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClF3O3/c11-7-2-3-8(17-10(12,13)14)6(5-7)1-4-9(15)16/h1-5H,(H,15,16).
What are the key properties of 3-[5-chloro-2-(trifluoromethoxy)phenyl]prop-2-enoic acid?
3-[5-chloro-2-(trifluoromethoxy)phenyl]prop-2-enoic acid has a molecular weight of 266.60 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-(trifluoromethoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 57367860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).