(E)-3-[4-(cyclopropylmethoxy)-2-(trifluoromethyl)phenyl]prop-2-enoic acid

C14H13F3O3 — CID 175665845

IUPAC(E)-3-[4-(cyclopropylmethoxy)-2-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(OCC2CC2)cc1C(F)(F)F
InChIInChI=1S/C14H13F3O3/c15-14(16,17)12-7-11(20-8-9-1-2-9)5-3-10(12)4-6-13(18)19/h3-7,9H,1-2,8H2,(H,18,19)/b6-4+
InChIKeyVBPNKGLCNMLQBG-GQCTYLIASA-N
MW286.25 g/mol
LogP3.59
Rot. Bonds5

About (E)-3-[4-(cyclopropylmethoxy)-2-(trifluoromethyl)phenyl]prop-2-enoic acid

(E)-3-[4-(cyclopropylmethoxy)-2-(trifluoromethyl)phenyl]prop-2-enoic acid (PubChem CID 175665845) has the molecular formula C14H13F3O3 and a molecular weight of 286.25 g/mol. Its IUPAC name is (E)-3-[4-(cyclopropylmethoxy)-2-(trifluoromethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(cyclopropylmethoxy)-2-(trifluoromethyl)phenyl]prop-2-enoic acid
PubChem CID175665845
Molecular FormulaC14H13F3O3
Molecular Weight286.25 g/mol
Exact Mass286.08
IUPAC Name(E)-3-[4-(cyclopropylmethoxy)-2-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(OCC2CC2)cc1C(F)(F)F
InChIInChI=1S/C14H13F3O3/c15-14(16,17)12-7-11(20-8-9-1-2-9)5-3-10(12)4-6-13(18)19/h3-7,9H,1-2,8H2,(H,18,19)/b6-4+
InChIKeyVBPNKGLCNMLQBG-GQCTYLIASA-N
XLogP3.59
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 5709602
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CID 29017813
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CID 83355
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CID 1991424
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CID 89773
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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(cyclopropylmethoxy)-2-(trifluoromethyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(cyclopropylmethoxy)-2-(trifluoromethyl)phenyl]prop-2-enoic acid (CID 175665845) is (E)-3-[4-(cyclopropylmethoxy)-2-(trifluoromethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(cyclopropylmethoxy)-2-(trifluoromethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(cyclopropylmethoxy)-2-(trifluoromethyl)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(OCC2CC2)cc1C(F)(F)F.
What is the InChIKey of (E)-3-[4-(cyclopropylmethoxy)-2-(trifluoromethyl)phenyl]prop-2-enoic acid?
The InChIKey is VBPNKGLCNMLQBG-GQCTYLIASA-N. The full InChI is InChI=1S/C14H13F3O3/c15-14(16,17)12-7-11(20-8-9-1-2-9)5-3-10(12)4-6-13(18)19/h3-7,9H,1-2,8H2,(H,18,19)/b6-4+.
What are the key properties of (E)-3-[4-(cyclopropylmethoxy)-2-(trifluoromethyl)phenyl]prop-2-enoic acid?
(E)-3-[4-(cyclopropylmethoxy)-2-(trifluoromethyl)phenyl]prop-2-enoic acid has a molecular weight of 286.25 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(cyclopropylmethoxy)-2-(trifluoromethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 175665845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).