(Z)-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enoic acid

C10H6F4O2 — CID 92907805

IUPAC(Z)-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C\c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C10H6F4O2/c11-8-3-1-6(2-4-9(15)16)5-7(8)10(12,13)14/h1-5H,(H,15,16)/b4-2-
InChIKeyDESJUJUEXMNIGB-RQOWECAXSA-N
MW234.15 g/mol
LogP2.94
Rot. Bonds2

About (Z)-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enoic acid

(Z)-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enoic acid (PubChem CID 92907805) has the molecular formula C10H6F4O2 and a molecular weight of 234.15 g/mol. Its IUPAC name is (Z)-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enoic acid
PubChem CID92907805
Molecular FormulaC10H6F4O2
Molecular Weight234.15 g/mol
Exact Mass234.03
IUPAC Name(Z)-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C\c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C10H6F4O2/c11-8-3-1-6(2-4-9(15)16)5-7(8)10(12,13)14/h1-5H,(H,15,16)/b4-2-
InChIKeyDESJUJUEXMNIGB-RQOWECAXSA-N
XLogP2.94
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.15
LogP ≤ 52.94
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-fluoro-3-(trifluoromethyl)phenyl]prop-2-enoyl chloride
CID 57478964
(E)-3-[4-iodo-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 134650053
4-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enoic acid
CID 170484034
(E)-3-(4-fluoro-3-iodophenyl)prop-2-enoic acid
CID 91757423
(E)-3-[4-bromo-3,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid
CID 134623557
1-fluoro-4-prop-1-enyl-2-(trifluoromethyl)benzene
CID 173058439
(E)-3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 63320807
3,4-difluorobenzaldehyde;(E)-3-(3,4-difluorophenyl)prop-2-enoic acid
CID 163846327
(E)-3-[4-fluoro-3-methyl-5-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 86277682
3-[4-(2,2-difluoroethoxy)-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 76990592
1-fluoro-4-(2-methylprop-1-enyl)-2-(trifluoromethyl)benzene
CID 23105944
(E)-3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoic acid
CID 29058103

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enoic acid?
The IUPAC name of (Z)-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enoic acid (CID 92907805) is (Z)-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (Z)-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (Z)-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enoic acid is O=C(O)/C=C\c1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of (Z)-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enoic acid?
The InChIKey is DESJUJUEXMNIGB-RQOWECAXSA-N. The full InChI is InChI=1S/C10H6F4O2/c11-8-3-1-6(2-4-9(15)16)5-7(8)10(12,13)14/h1-5H,(H,15,16)/b4-2-.
What are the key properties of (Z)-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enoic acid?
(Z)-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enoic acid has a molecular weight of 234.15 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 92907805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).