(3R)-3-[[4-(trifluoromethyl)phenyl]methoxy]tetradecanoic acid

C22H33F3O3 — CID 11327111

IUPAC(3R)-3-[[4-(trifluoromethyl)phenyl]methoxy]tetradecanoic acid
SMILESCCCCCCCCCCC[C@H](CC(=O)O)OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H33F3O3/c1-2-3-4-5-6-7-8-9-10-11-20(16-21(26)27)28-17-18-12-14-19(15-13-18)22(23,24)25/h12-15,20H,2-11,16-17H2,1H3,(H,26,27)/t20-/m1/s1
InChIKeyXXQCMQIJVSXDJR-HXUWFJFHSA-N
MW402.50 g/mol
LogP6.99
Rot. Bonds15

About (3R)-3-[[4-(trifluoromethyl)phenyl]methoxy]tetradecanoic acid

(3R)-3-[[4-(trifluoromethyl)phenyl]methoxy]tetradecanoic acid (PubChem CID 11327111) has the molecular formula C22H33F3O3 and a molecular weight of 402.50 g/mol. Its IUPAC name is (3R)-3-[[4-(trifluoromethyl)phenyl]methoxy]tetradecanoic acid.

Molecular Properties

Compound Name(3R)-3-[[4-(trifluoromethyl)phenyl]methoxy]tetradecanoic acid
PubChem CID11327111
Molecular FormulaC22H33F3O3
Molecular Weight402.50 g/mol
Exact Mass402.24
IUPAC Name(3R)-3-[[4-(trifluoromethyl)phenyl]methoxy]tetradecanoic acid
SMILESCCCCCCCCCCC[C@H](CC(=O)O)OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H33F3O3/c1-2-3-4-5-6-7-8-9-10-11-20(16-21(26)27)28-17-18-12-14-19(15-13-18)22(23,24)25/h12-15,20H,2-11,16-17H2,1H3,(H,26,27)/t20-/m1/s1
InChIKeyXXQCMQIJVSXDJR-HXUWFJFHSA-N
XLogP6.99
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.50
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

13-acetyloxy-3-phenylmethoxyoctadecanoic acid
CID 101300677
6-acetyloxy-3-phenylmethoxyoctadecanoic acid
CID 101300663
15-hydroxy-3-phenylmethoxyoctadecanoic acid
CID 101300069
(3S)-3-(phenylmethoxymethoxy)tetradecanoic acid
CID 56629457
3-acetyloxy-6-phenylmethoxyoctadecanoic acid
CID 101300759
3-acetyloxy-14-phenylmethoxyoctadecanoic acid
CID 101301031
2-[[4-(trifluoromethyl)phenyl]methoxy]butan-1-ol
CID 142936430
9-hydroxy-4-phenylmethoxyoctadecanoic acid
CID 101300091
(3R)-N-[(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)-2-prop-2-enoxyoxan-3-yl]-3-[[4-(trifluoromethyl)phenyl]methoxy]octadecanamide
CID 11182019
2-hydroxy-13-phenylmethoxyoctadecanoic acid
CID 101300383
2-hydroxy-12-phenylmethoxyoctadecanoic acid
CID 101300349
5-hydroxy-12-phenylmethoxyoctadecanoic acid
CID 101300355

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[4-(trifluoromethyl)phenyl]methoxy]tetradecanoic acid?
The IUPAC name of (3R)-3-[[4-(trifluoromethyl)phenyl]methoxy]tetradecanoic acid (CID 11327111) is (3R)-3-[[4-(trifluoromethyl)phenyl]methoxy]tetradecanoic acid.
What is the SMILES notation for (3R)-3-[[4-(trifluoromethyl)phenyl]methoxy]tetradecanoic acid?
The canonical SMILES for (3R)-3-[[4-(trifluoromethyl)phenyl]methoxy]tetradecanoic acid is CCCCCCCCCCC[C@H](CC(=O)O)OCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (3R)-3-[[4-(trifluoromethyl)phenyl]methoxy]tetradecanoic acid?
The InChIKey is XXQCMQIJVSXDJR-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H33F3O3/c1-2-3-4-5-6-7-8-9-10-11-20(16-21(26)27)28-17-18-12-14-19(15-13-18)22(23,24)25/h12-15,20H,2-11,16-17H2,1H3,(H,26,27)/t20-/m1/s1.
What are the key properties of (3R)-3-[[4-(trifluoromethyl)phenyl]methoxy]tetradecanoic acid?
(3R)-3-[[4-(trifluoromethyl)phenyl]methoxy]tetradecanoic acid has a molecular weight of 402.50 g/mol, XLogP of 6.99, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[4-(trifluoromethyl)phenyl]methoxy]tetradecanoic acid is sourced from PubChem (CID 11327111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).