(E)-3-(4-tert-butylphenyl)-4,4,4-trifluorobut-2-enoic acid

C14H15F3O2 — CID 91927248

IUPAC(E)-3-(4-tert-butylphenyl)-4,4,4-trifluorobut-2-enoic acid
SMILESCC(C)(C)c1ccc(/C(=C\C(=O)O)C(F)(F)F)cc1
InChIInChI=1S/C14H15F3O2/c1-13(2,3)10-6-4-9(5-7-10)11(8-12(18)19)14(15,16)17/h4-8H,1-3H3,(H,18,19)/b11-8+
InChIKeyCWBAYXWIKLKIRP-DHZHZOJOSA-N
MW272.27 g/mol
LogP4.01
Rot. Bonds2

About (E)-3-(4-tert-butylphenyl)-4,4,4-trifluorobut-2-enoic acid

(E)-3-(4-tert-butylphenyl)-4,4,4-trifluorobut-2-enoic acid (PubChem CID 91927248) has the molecular formula C14H15F3O2 and a molecular weight of 272.27 g/mol. Its IUPAC name is (E)-3-(4-tert-butylphenyl)-4,4,4-trifluorobut-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-tert-butylphenyl)-4,4,4-trifluorobut-2-enoic acid
PubChem CID91927248
Molecular FormulaC14H15F3O2
Molecular Weight272.27 g/mol
Exact Mass272.10
IUPAC Name(E)-3-(4-tert-butylphenyl)-4,4,4-trifluorobut-2-enoic acid
SMILESCC(C)(C)c1ccc(/C(=C\C(=O)O)C(F)(F)F)cc1
InChIInChI=1S/C14H15F3O2/c1-13(2,3)10-6-4-9(5-7-10)11(8-12(18)19)14(15,16)17/h4-8H,1-3H3,(H,18,19)/b11-8+
InChIKeyCWBAYXWIKLKIRP-DHZHZOJOSA-N
XLogP4.01
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 54.01
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)-4,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pent-2-enoic acid
CID 82093337
3-(3,4-dichlorophenyl)-4,4,4-trifluorobut-2-enoic acid
CID 57367550
CID 67550053
CID 67550053
copper 4-tert-butylbenzoic acid
CID 54604773
4-tert-butylbenzoic acid;copper
CID 67780260
(Z)-1-(4-tert-butylphenyl)-3-[4-[(Z)-3-(4-tert-butylphenyl)-1-hydroxy-3-oxoprop-1-enyl]phenyl]-3-hydroxyprop-2-en-1-one
CID 122387607
magnesium 4-tert-butylbenzoate
CID 21117899
CID 175176965
CID 175176965
3-(4-tert-butylphenyl)-4-pyrrolidin-1-ylbut-2-enoic acid
CID 68872948
(Z)-4,4,4-trifluoro-1-(4-methoxyphenyl)-3-phenylbut-2-en-1-one
CID 102451178
magnesium;4-tert-butylbenzoate;hydroxide
CID 139776214
(Z)-3-(4-bromophenyl)-4,4,4-trifluoro-1-(4-methylphenyl)but-2-en-1-one
CID 86685853

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-tert-butylphenyl)-4,4,4-trifluorobut-2-enoic acid?
The IUPAC name of (E)-3-(4-tert-butylphenyl)-4,4,4-trifluorobut-2-enoic acid (CID 91927248) is (E)-3-(4-tert-butylphenyl)-4,4,4-trifluorobut-2-enoic acid.
What is the SMILES notation for (E)-3-(4-tert-butylphenyl)-4,4,4-trifluorobut-2-enoic acid?
The canonical SMILES for (E)-3-(4-tert-butylphenyl)-4,4,4-trifluorobut-2-enoic acid is CC(C)(C)c1ccc(/C(=C\C(=O)O)C(F)(F)F)cc1.
What is the InChIKey of (E)-3-(4-tert-butylphenyl)-4,4,4-trifluorobut-2-enoic acid?
The InChIKey is CWBAYXWIKLKIRP-DHZHZOJOSA-N. The full InChI is InChI=1S/C14H15F3O2/c1-13(2,3)10-6-4-9(5-7-10)11(8-12(18)19)14(15,16)17/h4-8H,1-3H3,(H,18,19)/b11-8+.
What are the key properties of (E)-3-(4-tert-butylphenyl)-4,4,4-trifluorobut-2-enoic acid?
(E)-3-(4-tert-butylphenyl)-4,4,4-trifluorobut-2-enoic acid has a molecular weight of 272.27 g/mol, XLogP of 4.01, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-tert-butylphenyl)-4,4,4-trifluorobut-2-enoic acid is sourced from PubChem (CID 91927248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).