(E)-3-[4-(3-chloropropyl)-3-(trifluoromethoxy)phenyl]prop-2-enoic acid

C13H12ClF3O3 — CID 134627570

IUPAC(E)-3-[4-(3-chloropropyl)-3-(trifluoromethoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(CCCCl)c(OC(F)(F)F)c1
InChIInChI=1S/C13H12ClF3O3/c14-7-1-2-10-5-3-9(4-6-12(18)19)8-11(10)20-13(15,16)17/h3-6,8H,1-2,7H2,(H,18,19)/b6-4+
InChIKeyQHBKCVCKZQDMJL-GQCTYLIASA-N
MW308.68 g/mol
LogP3.85
Rot. Bonds6

About (E)-3-[4-(3-chloropropyl)-3-(trifluoromethoxy)phenyl]prop-2-enoic acid

(E)-3-[4-(3-chloropropyl)-3-(trifluoromethoxy)phenyl]prop-2-enoic acid (PubChem CID 134627570) has the molecular formula C13H12ClF3O3 and a molecular weight of 308.68 g/mol. Its IUPAC name is (E)-3-[4-(3-chloropropyl)-3-(trifluoromethoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(3-chloropropyl)-3-(trifluoromethoxy)phenyl]prop-2-enoic acid
PubChem CID134627570
Molecular FormulaC13H12ClF3O3
Molecular Weight308.68 g/mol
Exact Mass308.04
IUPAC Name(E)-3-[4-(3-chloropropyl)-3-(trifluoromethoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(CCCCl)c(OC(F)(F)F)c1
InChIInChI=1S/C13H12ClF3O3/c14-7-1-2-10-5-3-9(4-6-12(18)19)8-11(10)20-13(15,16)17/h3-6,8H,1-2,7H2,(H,18,19)/b6-4+
InChIKeyQHBKCVCKZQDMJL-GQCTYLIASA-N
XLogP3.85
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.68
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-ethyl-3-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 170999097
(E)-3-[2-(3-chloropropyl)-4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 118819656
(E)-3-[3-ethyl-4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 170999094
3-[3-chloro-4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 57367865
(E)-3-[4-methyl-3-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 134650057
(E)-3-[3-methoxy-4-(3-phosphanylpropyl)phenyl]prop-2-enoic acid;rutherfordium
CID 59253577
3-[4-[(E)-2-carboxyethenyl]-2-(difluoromethoxy)phenyl]propanoic acid
CID 118823723
(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 735857
(E)-3-[3-fluoro-4-[2-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid
CID 134620145
(E)-3-[4-fluoro-3-[2-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid
CID 134631122
(E)-3-[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoic acid
CID 146640129
4-(3-amino-3-oxoprop-1-enyl)-2-(trifluoromethoxy)benzoic acid
CID 169482651

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(3-chloropropyl)-3-(trifluoromethoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(3-chloropropyl)-3-(trifluoromethoxy)phenyl]prop-2-enoic acid (CID 134627570) is (E)-3-[4-(3-chloropropyl)-3-(trifluoromethoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(3-chloropropyl)-3-(trifluoromethoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(3-chloropropyl)-3-(trifluoromethoxy)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(CCCCl)c(OC(F)(F)F)c1.
What is the InChIKey of (E)-3-[4-(3-chloropropyl)-3-(trifluoromethoxy)phenyl]prop-2-enoic acid?
The InChIKey is QHBKCVCKZQDMJL-GQCTYLIASA-N. The full InChI is InChI=1S/C13H12ClF3O3/c14-7-1-2-10-5-3-9(4-6-12(18)19)8-11(10)20-13(15,16)17/h3-6,8H,1-2,7H2,(H,18,19)/b6-4+.
What are the key properties of (E)-3-[4-(3-chloropropyl)-3-(trifluoromethoxy)phenyl]prop-2-enoic acid?
(E)-3-[4-(3-chloropropyl)-3-(trifluoromethoxy)phenyl]prop-2-enoic acid has a molecular weight of 308.68 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(3-chloropropyl)-3-(trifluoromethoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 134627570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).