(E)-3-[2-iodo-6-(trifluoromethyl)phenyl]prop-2-enoic acid

C10H6F3IO2 — CID 134650038

IUPAC(E)-3-[2-iodo-6-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1c(I)cccc1C(F)(F)F
InChIInChI=1S/C10H6F3IO2/c11-10(12,13)7-2-1-3-8(14)6(7)4-5-9(15)16/h1-5H,(H,15,16)/b5-4+
InChIKeyZRFVHNMOWWXWGE-SNAWJCMRSA-N
MW342.05 g/mol
LogP3.41
Rot. Bonds2

About (E)-3-[2-iodo-6-(trifluoromethyl)phenyl]prop-2-enoic acid

(E)-3-[2-iodo-6-(trifluoromethyl)phenyl]prop-2-enoic acid (PubChem CID 134650038) has the molecular formula C10H6F3IO2 and a molecular weight of 342.05 g/mol. Its IUPAC name is (E)-3-[2-iodo-6-(trifluoromethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-iodo-6-(trifluoromethyl)phenyl]prop-2-enoic acid
PubChem CID134650038
Molecular FormulaC10H6F3IO2
Molecular Weight342.05 g/mol
Exact Mass341.94
IUPAC Name(E)-3-[2-iodo-6-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1c(I)cccc1C(F)(F)F
InChIInChI=1S/C10H6F3IO2/c11-10(12,13)7-2-1-3-8(14)6(7)4-5-9(15)16/h1-5H,(H,15,16)/b5-4+
InChIKeyZRFVHNMOWWXWGE-SNAWJCMRSA-N
XLogP3.41
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.05
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-hydroxy-6-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 134650042
3-[2-bromo-6-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 131869163
(E)-3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid
CID 134621672
(E)-3-[2-iodo-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 134650049
3-[2-methoxy-6-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 131869157
(E)-3-[4-iodo-2,6-bis(trifluoromethyl)phenyl]prop-2-enoic acid
CID 119003651
3-[2-(1-bromo-2-oxopropyl)-6-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 170837348
(E)-3-[4-iodo-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 134650053
3-(2-fluoro-3-iodophenyl)prop-2-enoic acid
CID 175002597
3-[2-amino-6-(trifluoromethyl)phenyl]prop-2-enamide
CID 169482319
(E)-3-[6-hydroxy-2,3-bis(trifluoromethyl)phenyl]prop-2-enoic acid
CID 119000940
(E)-3-[6-iodo-3-(trifluoromethyl)-2-pyridinyl]prop-2-enoic acid
CID 131332968

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-iodo-6-(trifluoromethyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-iodo-6-(trifluoromethyl)phenyl]prop-2-enoic acid (CID 134650038) is (E)-3-[2-iodo-6-(trifluoromethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-iodo-6-(trifluoromethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-iodo-6-(trifluoromethyl)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1c(I)cccc1C(F)(F)F.
What is the InChIKey of (E)-3-[2-iodo-6-(trifluoromethyl)phenyl]prop-2-enoic acid?
The InChIKey is ZRFVHNMOWWXWGE-SNAWJCMRSA-N. The full InChI is InChI=1S/C10H6F3IO2/c11-10(12,13)7-2-1-3-8(14)6(7)4-5-9(15)16/h1-5H,(H,15,16)/b5-4+.
What are the key properties of (E)-3-[2-iodo-6-(trifluoromethyl)phenyl]prop-2-enoic acid?
(E)-3-[2-iodo-6-(trifluoromethyl)phenyl]prop-2-enoic acid has a molecular weight of 342.05 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-iodo-6-(trifluoromethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 134650038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).