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

C10H6ClF3O2 — CID 2060003

IUPAC(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C10H6ClF3O2/c11-8-3-2-7(10(12,13)14)5-6(8)1-4-9(15)16/h1-5H,(H,15,16)/b4-1+
InChIKeyBRSLZIOZUPZJMY-DAFODLJHSA-N
MW250.60 g/mol
LogP3.46
Rot. Bonds2

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

(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enoic acid (PubChem CID 2060003) has the molecular formula C10H6ClF3O2 and a molecular weight of 250.60 g/mol. Its IUPAC name is (E)-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enoic acid
PubChem CID2060003
Molecular FormulaC10H6ClF3O2
Molecular Weight250.60 g/mol
Exact Mass250.00
IUPAC Name(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C10H6ClF3O2/c11-8-3-2-7(10(12,13)14)5-6(8)1-4-9(15)16/h1-5H,(H,15,16)/b4-1+
InChIKeyBRSLZIOZUPZJMY-DAFODLJHSA-N
XLogP3.46
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.60
LogP ≤ 53.46
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enoic acid (CID 2060003) is (E)-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of (E)-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enoic acid?
The InChIKey is BRSLZIOZUPZJMY-DAFODLJHSA-N. The full InChI is InChI=1S/C10H6ClF3O2/c11-8-3-2-7(10(12,13)14)5-6(8)1-4-9(15)16/h1-5H,(H,15,16)/b4-1+.
What are the key properties of (E)-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enoic acid?
(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enoic acid has a molecular weight of 250.60 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 2060003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).