2-[2-[2-methoxy-5-(trifluoromethyl)phenyl]butyl]cyclopropane-1-carboxylic acid

C16H19F3O3 — CID 83921148

IUPAC2-[2-[2-methoxy-5-(trifluoromethyl)phenyl]butyl]cyclopropane-1-carboxylic acid
SMILESCCC(CC1CC1C(=O)O)c1cc(C(F)(F)F)ccc1OC
InChIInChI=1S/C16H19F3O3/c1-3-9(6-10-7-13(10)15(20)21)12-8-11(16(17,18)19)4-5-14(12)22-2/h4-5,8-10,13H,3,6-7H2,1-2H3,(H,20,21)
InChIKeyKBAKAOPXLWOJGG-UHFFFAOYSA-N
MW316.32 g/mol
LogP4.32
Rot. Bonds6

About 2-[2-[2-methoxy-5-(trifluoromethyl)phenyl]butyl]cyclopropane-1-carboxylic acid

2-[2-[2-methoxy-5-(trifluoromethyl)phenyl]butyl]cyclopropane-1-carboxylic acid (PubChem CID 83921148) has the molecular formula C16H19F3O3 and a molecular weight of 316.32 g/mol. Its IUPAC name is 2-[2-[2-methoxy-5-(trifluoromethyl)phenyl]butyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-[2-methoxy-5-(trifluoromethyl)phenyl]butyl]cyclopropane-1-carboxylic acid
PubChem CID83921148
Molecular FormulaC16H19F3O3
Molecular Weight316.32 g/mol
Exact Mass316.13
IUPAC Name2-[2-[2-methoxy-5-(trifluoromethyl)phenyl]butyl]cyclopropane-1-carboxylic acid
SMILESCCC(CC1CC1C(=O)O)c1cc(C(F)(F)F)ccc1OC
InChIInChI=1S/C16H19F3O3/c1-3-9(6-10-7-13(10)15(20)21)12-8-11(16(17,18)19)4-5-14(12)22-2/h4-5,8-10,13H,3,6-7H2,1-2H3,(H,20,21)
InChIKeyKBAKAOPXLWOJGG-UHFFFAOYSA-N
XLogP4.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-[2-ethoxy-5-(trifluoromethyl)phenyl]ethyl]cyclopropane-1-carboxylic acid
CID 83921264
2-[2-(2-fluoro-4,5-dimethoxyphenyl)propyl]cyclopropane-1-carboxylic acid
CID 83922808
2-[2-[2-ethoxy-5-(trifluoromethyl)phenyl]butyl]-3-ethyloxirane
CID 83921243
2-(difluoromethyl)-1-methoxy-4-(trifluoromethyl)benzene
CID 46311740
2,2,2-trifluoro-1-[2-methoxy-5-(trifluoromethyl)phenyl]ethanol
CID 83949728
5-[2-methoxy-5-(trifluoromethyl)phenyl]hexan-2-one
CID 83921024
2-[2-(4-hydroxy-2,6-dimethylphenyl)butyl]cyclopropane-1-carboxylic acid
CID 83923523
ethyl 1-[2-methoxy-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 130187320
2-[2-(2-ethoxy-5-fluorophenyl)propyl]cyclopropane-1-carboxylic acid
CID 83944113
2-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)butyl]cyclopropane-1-carboxylic acid
CID 83931825
3-[2-methoxy-4-(trifluoromethyl)phenyl]hexanoic acid
CID 83949778
1-[(2,5-dimethoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 3281200

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-methoxy-5-(trifluoromethyl)phenyl]butyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[2-[2-methoxy-5-(trifluoromethyl)phenyl]butyl]cyclopropane-1-carboxylic acid (CID 83921148) is 2-[2-[2-methoxy-5-(trifluoromethyl)phenyl]butyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[2-[2-methoxy-5-(trifluoromethyl)phenyl]butyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[2-[2-methoxy-5-(trifluoromethyl)phenyl]butyl]cyclopropane-1-carboxylic acid is CCC(CC1CC1C(=O)O)c1cc(C(F)(F)F)ccc1OC.
What is the InChIKey of 2-[2-[2-methoxy-5-(trifluoromethyl)phenyl]butyl]cyclopropane-1-carboxylic acid?
The InChIKey is KBAKAOPXLWOJGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3O3/c1-3-9(6-10-7-13(10)15(20)21)12-8-11(16(17,18)19)4-5-14(12)22-2/h4-5,8-10,13H,3,6-7H2,1-2H3,(H,20,21).
What are the key properties of 2-[2-[2-methoxy-5-(trifluoromethyl)phenyl]butyl]cyclopropane-1-carboxylic acid?
2-[2-[2-methoxy-5-(trifluoromethyl)phenyl]butyl]cyclopropane-1-carboxylic acid has a molecular weight of 316.32 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-methoxy-5-(trifluoromethyl)phenyl]butyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 83921148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).