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

C14H15F3O3 — CID 82787822

IUPAC(E)-3-[3-(4,4,4-trifluorobutoxymethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(COCCCC(F)(F)F)c1
InChIInChI=1S/C14H15F3O3/c15-14(16,17)7-2-8-20-10-12-4-1-3-11(9-12)5-6-13(18)19/h1,3-6,9H,2,7-8,10H2,(H,18,19)/b6-5+
InChIKeyBNADMQKIZXLXNK-AATRIKPKSA-N
MW288.26 g/mol
LogP3.64
Rot. Bonds7

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

(E)-3-[3-(4,4,4-trifluorobutoxymethyl)phenyl]prop-2-enoic acid (PubChem CID 82787822) has the molecular formula C14H15F3O3 and a molecular weight of 288.26 g/mol. Its IUPAC name is (E)-3-[3-(4,4,4-trifluorobutoxymethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(4,4,4-trifluorobutoxymethyl)phenyl]prop-2-enoic acid
PubChem CID82787822
Molecular FormulaC14H15F3O3
Molecular Weight288.26 g/mol
Exact Mass288.10
IUPAC Name(E)-3-[3-(4,4,4-trifluorobutoxymethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(COCCCC(F)(F)F)c1
InChIInChI=1S/C14H15F3O3/c15-14(16,17)7-2-8-20-10-12-4-1-3-11(9-12)5-6-13(18)19/h1,3-6,9H,2,7-8,10H2,(H,18,19)/b6-5+
InChIKeyBNADMQKIZXLXNK-AATRIKPKSA-N
XLogP3.64
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 53.64
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'}

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Related Compounds

(E)-3-[3-(3,3,3-trifluoropropoxymethyl)phenyl]prop-2-enoic acid
CID 82958307
(E)-3-[5-fluoro-2-(4,4,4-trifluorobutoxymethyl)phenyl]prop-2-enoic acid
CID 82782588
3-[3-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]prop-2-enoic acid
CID 76905204
3-[3-(2-methylpropoxymethyl)phenyl]prop-2-enoic acid
CID 54974638
3-[3-(cyclohexylmethoxymethyl)phenyl]prop-2-enoic acid
CID 76942603
1-phenoxy-3-(4,4,4-trifluorobutoxymethyl)benzene
CID 70229700
3-[3-[(4,4,4-trifluorobutanoylamino)methyl]phenyl]prop-2-enoic acid
CID 77099530
(E)-3-[3-[2-(trifluoromethylsulfonyloxy)ethyl]phenyl]prop-2-enoic acid
CID 174429672
(E)-3-[3-[(2,6-difluorophenoxy)methyl]phenyl]prop-2-enoic acid
CID 81265052
2-fluoro-5-(4,4,4-trifluorobutoxymethyl)benzoic acid
CID 107881260
3-[3-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76907769
6-[[3-[(E)-prop-1-enyl]phenyl]methoxy]hexan-2-one
CID 135222260

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(4,4,4-trifluorobutoxymethyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(4,4,4-trifluorobutoxymethyl)phenyl]prop-2-enoic acid (CID 82787822) is (E)-3-[3-(4,4,4-trifluorobutoxymethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(4,4,4-trifluorobutoxymethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(4,4,4-trifluorobutoxymethyl)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cccc(COCCCC(F)(F)F)c1.
What is the InChIKey of (E)-3-[3-(4,4,4-trifluorobutoxymethyl)phenyl]prop-2-enoic acid?
The InChIKey is BNADMQKIZXLXNK-AATRIKPKSA-N. The full InChI is InChI=1S/C14H15F3O3/c15-14(16,17)7-2-8-20-10-12-4-1-3-11(9-12)5-6-13(18)19/h1,3-6,9H,2,7-8,10H2,(H,18,19)/b6-5+.
What are the key properties of (E)-3-[3-(4,4,4-trifluorobutoxymethyl)phenyl]prop-2-enoic acid?
(E)-3-[3-(4,4,4-trifluorobutoxymethyl)phenyl]prop-2-enoic acid has a molecular weight of 288.26 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(4,4,4-trifluorobutoxymethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 82787822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).