[(3R)-4-methyl-3-[4-(trifluoromethyl)phenoxy]pentan-2-yl] pentanoate

C18H25F3O3 — CID 145114722

IUPAC[(3R)-4-methyl-3-[4-(trifluoromethyl)phenoxy]pentan-2-yl] pentanoate
SMILESCCCCC(=O)OC(C)[C@H](Oc1ccc(C(F)(F)F)cc1)C(C)C
InChIInChI=1S/C18H25F3O3/c1-5-6-7-16(22)23-13(4)17(12(2)3)24-15-10-8-14(9-11-15)18(19,20)21/h8-13,17H,5-7H2,1-4H3/t13?,17-/m1/s1
InChIKeyGBYHIHDDCQOQAR-LRHAYUFXSA-N
MW346.39 g/mol
LogP5.23
Rot. Bonds8

About [(3R)-4-methyl-3-[4-(trifluoromethyl)phenoxy]pentan-2-yl] pentanoate

[(3R)-4-methyl-3-[4-(trifluoromethyl)phenoxy]pentan-2-yl] pentanoate (PubChem CID 145114722) has the molecular formula C18H25F3O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is [(3R)-4-methyl-3-[4-(trifluoromethyl)phenoxy]pentan-2-yl] pentanoate.

Molecular Properties

Compound Name[(3R)-4-methyl-3-[4-(trifluoromethyl)phenoxy]pentan-2-yl] pentanoate
PubChem CID145114722
Molecular FormulaC18H25F3O3
Molecular Weight346.39 g/mol
Exact Mass346.18
IUPAC Name[(3R)-4-methyl-3-[4-(trifluoromethyl)phenoxy]pentan-2-yl] pentanoate
SMILESCCCCC(=O)OC(C)[C@H](Oc1ccc(C(F)(F)F)cc1)C(C)C
InChIInChI=1S/C18H25F3O3/c1-5-6-7-16(22)23-13(4)17(12(2)3)24-15-10-8-14(9-11-15)18(19,20)21/h8-13,17H,5-7H2,1-4H3/t13?,17-/m1/s1
InChIKeyGBYHIHDDCQOQAR-LRHAYUFXSA-N
XLogP5.23
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.39
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

butyl (2R)-2-[4-(trifluoromethyl)phenoxy]propanoate
CID 102301970
2-methyl-3-[4-(trifluoromethyl)phenoxy]butanoic acid
CID 146593687
[(2S,3R)-4-methyl-3-[4-(trifluoromethyl)phenoxy]pentan-2-yl] (2R)-4-(3-hydroxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 161269207
3-hydroxybutan-2-yl pentanoate
CID 19808005
[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl] octanoate
CID 102169469
ethyl (2R)-3-oxo-2-[4-(trifluoromethyl)phenoxy]butanoate
CID 98081765
ethyl 3-amino-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoate
CID 13477880
[(2S,3R)-4-methyl-3-[4-(trifluoromethyl)phenoxy]pentan-2-yl] (2S,3S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-3-methylpentanoate
CID 121466293
1-butoxy-4-(trifluoromethyl)benzene
CID 16731800
2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanamide
CID 12905997
4-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]hexyl]benzamide
CID 141128251
methyl 3-[[4-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]benzoyl]amino]propanoate
CID 67153457

Frequently Asked Questions

What is the IUPAC name of [(3R)-4-methyl-3-[4-(trifluoromethyl)phenoxy]pentan-2-yl] pentanoate?
The IUPAC name of [(3R)-4-methyl-3-[4-(trifluoromethyl)phenoxy]pentan-2-yl] pentanoate (CID 145114722) is [(3R)-4-methyl-3-[4-(trifluoromethyl)phenoxy]pentan-2-yl] pentanoate.
What is the SMILES notation for [(3R)-4-methyl-3-[4-(trifluoromethyl)phenoxy]pentan-2-yl] pentanoate?
The canonical SMILES for [(3R)-4-methyl-3-[4-(trifluoromethyl)phenoxy]pentan-2-yl] pentanoate is CCCCC(=O)OC(C)[C@H](Oc1ccc(C(F)(F)F)cc1)C(C)C.
What is the InChIKey of [(3R)-4-methyl-3-[4-(trifluoromethyl)phenoxy]pentan-2-yl] pentanoate?
The InChIKey is GBYHIHDDCQOQAR-LRHAYUFXSA-N. The full InChI is InChI=1S/C18H25F3O3/c1-5-6-7-16(22)23-13(4)17(12(2)3)24-15-10-8-14(9-11-15)18(19,20)21/h8-13,17H,5-7H2,1-4H3/t13?,17-/m1/s1.
What are the key properties of [(3R)-4-methyl-3-[4-(trifluoromethyl)phenoxy]pentan-2-yl] pentanoate?
[(3R)-4-methyl-3-[4-(trifluoromethyl)phenoxy]pentan-2-yl] pentanoate has a molecular weight of 346.39 g/mol, XLogP of 5.23, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-4-methyl-3-[4-(trifluoromethyl)phenoxy]pentan-2-yl] pentanoate is sourced from PubChem (CID 145114722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).