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

C13H13F3O2 — CID 58111807

IUPAC(E)-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESCCCc1cc(C(F)(F)F)ccc1/C=C/C(=O)O
InChIInChI=1S/C13H13F3O2/c1-2-3-10-8-11(13(14,15)16)6-4-9(10)5-7-12(17)18/h4-8H,2-3H2,1H3,(H,17,18)/b7-5+
InChIKeyFXAYWUSOEHTILX-FNORWQNLSA-N
MW258.24 g/mol
LogP3.76
Rot. Bonds4

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

(E)-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid (PubChem CID 58111807) has the molecular formula C13H13F3O2 and a molecular weight of 258.24 g/mol. Its IUPAC name is (E)-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid
PubChem CID58111807
Molecular FormulaC13H13F3O2
Molecular Weight258.24 g/mol
Exact Mass258.09
IUPAC Name(E)-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESCCCc1cc(C(F)(F)F)ccc1/C=C/C(=O)O
InChIInChI=1S/C13H13F3O2/c1-2-3-10-8-11(13(14,15)16)6-4-9(10)5-7-12(17)18/h4-8H,2-3H2,1H3,(H,17,18)/b7-5+
InChIKeyFXAYWUSOEHTILX-FNORWQNLSA-N
XLogP3.76
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 53.76
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-2-propylphenyl)prop-2-enoic acid
CID 66856961
(E)-3-[2,6-dipropyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 66856039
4-[2,6-dipropyl-4-(trifluoromethyl)phenyl]but-2-enoic acid
CID 174628674
methyl 3-[2-(hydroxymethyl)-4-(trifluoromethyl)phenyl]prop-2-enoate
CID 169479615
(E)-3-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
CID 68780604
(Z)-N-[[3-fluoro-4-(methanesulfonamido)-5-methylphenyl]methyl]-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide
CID 66856202
3-[2-cyano-5-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 169461005
(E)-3-[2-cyano-5-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 171028857
(E)-3-(2-butyl-4-formylphenyl)prop-2-enoic acid
CID 87227911
(E)-3-[2,5-dibutyl-4-[(E)-2-carboxyethenyl]phenyl]prop-2-enoic acid
CID 57408263
(E)-3-[4-(1,1-difluorobutyl)phenyl]prop-2-enoic acid
CID 116992184
2-[2-butyl-5-(trifluoromethyl)phenyl]acetic acid
CID 73333008

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid (CID 58111807) is (E)-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid is CCCc1cc(C(F)(F)F)ccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid?
The InChIKey is FXAYWUSOEHTILX-FNORWQNLSA-N. The full InChI is InChI=1S/C13H13F3O2/c1-2-3-10-8-11(13(14,15)16)6-4-9(10)5-7-12(17)18/h4-8H,2-3H2,1H3,(H,17,18)/b7-5+.
What are the key properties of (E)-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid?
(E)-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid has a molecular weight of 258.24 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 58111807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).