3-[4-[difluoro-[4-(3,3,3-trifluoropropyl)cyclohexyl]methoxy]phenyl]prop-2-enoic acid

C19H21F5O3 — CID 123560850

IUPAC3-[4-[difluoro-[4-(3,3,3-trifluoropropyl)cyclohexyl]methoxy]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(OC(F)(F)C2CCC(CCC(F)(F)F)CC2)cc1
InChIInChI=1S/C19H21F5O3/c20-18(21,22)12-11-14-1-6-15(7-2-14)19(23,24)27-16-8-3-13(4-9-16)5-10-17(25)26/h3-5,8-10,14-15H,1-2,6-7,11-12H2,(H,25,26)
InChIKeyDAEYFNGPHDVKHD-UHFFFAOYSA-N
MW392.36 g/mol
LogP5.90
Rot. Bonds7

About 3-[4-[difluoro-[4-(3,3,3-trifluoropropyl)cyclohexyl]methoxy]phenyl]prop-2-enoic acid

3-[4-[difluoro-[4-(3,3,3-trifluoropropyl)cyclohexyl]methoxy]phenyl]prop-2-enoic acid (PubChem CID 123560850) has the molecular formula C19H21F5O3 and a molecular weight of 392.36 g/mol. Its IUPAC name is 3-[4-[difluoro-[4-(3,3,3-trifluoropropyl)cyclohexyl]methoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[difluoro-[4-(3,3,3-trifluoropropyl)cyclohexyl]methoxy]phenyl]prop-2-enoic acid
PubChem CID123560850
Molecular FormulaC19H21F5O3
Molecular Weight392.36 g/mol
Exact Mass392.14
IUPAC Name3-[4-[difluoro-[4-(3,3,3-trifluoropropyl)cyclohexyl]methoxy]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(OC(F)(F)C2CCC(CCC(F)(F)F)CC2)cc1
InChIInChI=1S/C19H21F5O3/c20-18(21,22)12-11-14-1-6-15(7-2-14)19(23,24)27-16-8-3-13(4-9-16)5-10-17(25)26/h3-5,8-10,14-15H,1-2,6-7,11-12H2,(H,25,26)
InChIKeyDAEYFNGPHDVKHD-UHFFFAOYSA-N
XLogP5.90
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.36
LogP ≤ 55.90
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

3-[4-[difluoro-[4-(4,4,4-trifluorobutyl)cyclohexyl]methoxy]phenyl]prop-2-enoic acid
CID 123136504
3-[4-[difluoro-(4-pentylcyclohexyl)methoxy]phenyl]prop-2-enoic acid
CID 67454974
(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 735857
3-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]prop-2-enoic acid
CID 169461062
(E)-3-[4-[2-(2-cyclopropylethoxy)ethoxy]phenyl]prop-2-enoic acid
CID 106203861
3-[4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid
CID 70242654
(E)-3-[4-[4-(trifluoromethyl)cyclohexanecarbonyl]oxyphenyl]prop-2-enoic acid
CID 68611160
[4-[difluoro-[4-(2,2,2-trifluoroethyl)cyclohexyl]methoxy]phenyl] prop-2-enoate
CID 172684927
(E)-3-[4-[difluoro-[4-(2,2,2-trifluoroethyl)phenyl]methoxy]phenyl]prop-2-enoic acid
CID 89400714
(E)-3-[4-[difluoro-[4-(5,5,5-trifluoropentyl)phenyl]methoxy]phenyl]prop-2-enoic acid
CID 89400808
(E)-3-[4-[(4-octylcyclohexyl)methoxy]phenyl]prop-2-enoic acid
CID 68610633
3-[4-[bis(cyclopropylmethyl)amino]phenyl]prop-2-enoic acid
CID 77022676

Frequently Asked Questions

What is the IUPAC name of 3-[4-[difluoro-[4-(3,3,3-trifluoropropyl)cyclohexyl]methoxy]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[difluoro-[4-(3,3,3-trifluoropropyl)cyclohexyl]methoxy]phenyl]prop-2-enoic acid (CID 123560850) is 3-[4-[difluoro-[4-(3,3,3-trifluoropropyl)cyclohexyl]methoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[difluoro-[4-(3,3,3-trifluoropropyl)cyclohexyl]methoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[difluoro-[4-(3,3,3-trifluoropropyl)cyclohexyl]methoxy]phenyl]prop-2-enoic acid is O=C(O)C=Cc1ccc(OC(F)(F)C2CCC(CCC(F)(F)F)CC2)cc1.
What is the InChIKey of 3-[4-[difluoro-[4-(3,3,3-trifluoropropyl)cyclohexyl]methoxy]phenyl]prop-2-enoic acid?
The InChIKey is DAEYFNGPHDVKHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F5O3/c20-18(21,22)12-11-14-1-6-15(7-2-14)19(23,24)27-16-8-3-13(4-9-16)5-10-17(25)26/h3-5,8-10,14-15H,1-2,6-7,11-12H2,(H,25,26).
What are the key properties of 3-[4-[difluoro-[4-(3,3,3-trifluoropropyl)cyclohexyl]methoxy]phenyl]prop-2-enoic acid?
3-[4-[difluoro-[4-(3,3,3-trifluoropropyl)cyclohexyl]methoxy]phenyl]prop-2-enoic acid has a molecular weight of 392.36 g/mol, XLogP of 5.90, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[difluoro-[4-(3,3,3-trifluoropropyl)cyclohexyl]methoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 123560850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).