(E)-3-[5-fluoro-2-(4,4,4-trifluorobutoxymethyl)phenyl]prop-2-enoic acid

C14H14F4O3 — CID 82782588

IUPAC(E)-3-[5-fluoro-2-(4,4,4-trifluorobutoxymethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(F)ccc1COCCCC(F)(F)F
InChIInChI=1S/C14H14F4O3/c15-12-4-2-11(10(8-12)3-5-13(19)20)9-21-7-1-6-14(16,17)18/h2-5,8H,1,6-7,9H2,(H,19,20)/b5-3+
InChIKeyAQRAOCFYMBGLDK-HWKANZROSA-N
MW306.25 g/mol
LogP3.78
Rot. Bonds7

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

(E)-3-[5-fluoro-2-(4,4,4-trifluorobutoxymethyl)phenyl]prop-2-enoic acid (PubChem CID 82782588) has the molecular formula C14H14F4O3 and a molecular weight of 306.25 g/mol. Its IUPAC name is (E)-3-[5-fluoro-2-(4,4,4-trifluorobutoxymethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-fluoro-2-(4,4,4-trifluorobutoxymethyl)phenyl]prop-2-enoic acid
PubChem CID82782588
Molecular FormulaC14H14F4O3
Molecular Weight306.25 g/mol
Exact Mass306.09
IUPAC Name(E)-3-[5-fluoro-2-(4,4,4-trifluorobutoxymethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(F)ccc1COCCCC(F)(F)F
InChIInChI=1S/C14H14F4O3/c15-12-4-2-11(10(8-12)3-5-13(19)20)9-21-7-1-6-14(16,17)18/h2-5,8H,1,6-7,9H2,(H,19,20)/b5-3+
InChIKeyAQRAOCFYMBGLDK-HWKANZROSA-N
XLogP3.78
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.25
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-3-[5-fluoro-2-(4,4,4-trifluorobutoxymethyl)phenyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[5-fluoro-2-(2-methoxyethoxymethyl)phenyl]prop-2-enoic acid
CID 94233123
5-fluoro-2-(4,4,4-trifluorobutoxymethyl)benzoic acid
CID 82793146
(E)-3-[2-(cyclopropylmethoxymethyl)-5-fluorophenyl]prop-2-enoic acid
CID 94233140
(E)-3-[3-(4,4,4-trifluorobutoxymethyl)phenyl]prop-2-enoic acid
CID 82787822
2-bromo-4-fluoro-1-(4,4,4-trifluorobutoxymethyl)benzene
CID 82787646
5-fluoro-2-(4,4,4-trifluorobutoxymethyl)benzenecarbothioamide
CID 82788247
(E)-3-[2-bromo-5-(4,4,4-trifluorobutoxy)phenyl]prop-2-enoic acid
CID 115514453
(E)-3-[2-(1-ethoxypropan-2-yloxymethyl)-5-fluorophenyl]prop-2-enoic acid
CID 103489623
(E)-3-[3-fluoro-4-(3-methoxypropoxymethyl)phenyl]prop-2-enoic acid
CID 109375524
(E)-3-[5-fluoro-2-(pentan-2-yloxymethyl)phenyl]prop-2-enoic acid
CID 102983295
(E)-3-[3-methoxy-2-(4,4,4-trifluorobutoxy)phenyl]prop-2-enoic acid
CID 115514444
(E)-3-[4-(2-cyclopropylethoxymethyl)-3-fluorophenyl]prop-2-enoic acid
CID 114157756

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-fluoro-2-(4,4,4-trifluorobutoxymethyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-fluoro-2-(4,4,4-trifluorobutoxymethyl)phenyl]prop-2-enoic acid (CID 82782588) is (E)-3-[5-fluoro-2-(4,4,4-trifluorobutoxymethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-fluoro-2-(4,4,4-trifluorobutoxymethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-fluoro-2-(4,4,4-trifluorobutoxymethyl)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cc(F)ccc1COCCCC(F)(F)F.
What is the InChIKey of (E)-3-[5-fluoro-2-(4,4,4-trifluorobutoxymethyl)phenyl]prop-2-enoic acid?
The InChIKey is AQRAOCFYMBGLDK-HWKANZROSA-N. The full InChI is InChI=1S/C14H14F4O3/c15-12-4-2-11(10(8-12)3-5-13(19)20)9-21-7-1-6-14(16,17)18/h2-5,8H,1,6-7,9H2,(H,19,20)/b5-3+.
What are the key properties of (E)-3-[5-fluoro-2-(4,4,4-trifluorobutoxymethyl)phenyl]prop-2-enoic acid?
(E)-3-[5-fluoro-2-(4,4,4-trifluorobutoxymethyl)phenyl]prop-2-enoic acid has a molecular weight of 306.25 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-fluoro-2-(4,4,4-trifluorobutoxymethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 82782588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).