3-[5-(1-fluoroethyl)-2-methoxyphenyl]-3-methylbutanoic acid

C14H19FO3 — CID 117389154

IUPAC3-[5-(1-fluoroethyl)-2-methoxyphenyl]-3-methylbutanoic acid
SMILESCOc1ccc(C(C)F)cc1C(C)(C)CC(=O)O
InChIInChI=1S/C14H19FO3/c1-9(15)10-5-6-12(18-4)11(7-10)14(2,3)8-13(16)17/h5-7,9H,8H2,1-4H3,(H,16,17)
InChIKeyBBFVKGWYUBTUBW-UHFFFAOYSA-N
MW254.30 g/mol
LogP3.48
Rot. Bonds5

About 3-[5-(1-fluoroethyl)-2-methoxyphenyl]-3-methylbutanoic acid

3-[5-(1-fluoroethyl)-2-methoxyphenyl]-3-methylbutanoic acid (PubChem CID 117389154) has the molecular formula C14H19FO3 and a molecular weight of 254.30 g/mol. Its IUPAC name is 3-[5-(1-fluoroethyl)-2-methoxyphenyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[5-(1-fluoroethyl)-2-methoxyphenyl]-3-methylbutanoic acid
PubChem CID117389154
Molecular FormulaC14H19FO3
Molecular Weight254.30 g/mol
Exact Mass254.13
IUPAC Name3-[5-(1-fluoroethyl)-2-methoxyphenyl]-3-methylbutanoic acid
SMILESCOc1ccc(C(C)F)cc1C(C)(C)CC(=O)O
InChIInChI=1S/C14H19FO3/c1-9(15)10-5-6-12(18-4)11(7-10)14(2,3)8-13(16)17/h5-7,9H,8H2,1-4H3,(H,16,17)
InChIKeyBBFVKGWYUBTUBW-UHFFFAOYSA-N
XLogP3.48
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.30
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(5-iodo-2-methoxyphenyl)-3-methylbutanoic acid
CID 79830010
2-[5-(difluoromethyl)-2-methoxyphenyl]-2-methylpropan-1-ol
CID 117332377
3-[2,3-difluoro-5-(1-fluoroethyl)phenyl]-3-methylbutanoic acid
CID 117404445
(3S)-3-(2,5-dimethoxyphenyl)-3-hydroxybutanoic acid
CID 36690985
N-[2-(2-methoxy-5-propan-2-ylphenyl)-2-methylpropyl]acetamide
CID 115191415
3-(7-chloro-3-methoxynaphthalen-2-yl)-3-methylbutanoic acid
CID 117472695
1-[5-(1-fluoroethyl)-2-methoxyphenyl]ethanone
CID 84666890
2-hydroxy-2-(2-methoxy-5-propan-2-ylphenyl)propanoic acid
CID 82117037
3-(3-hydroxy-2-methoxy-5-propan-2-ylphenyl)-3-methylbutanoic acid
CID 117419951
3-(3-methoxy-2-propan-2-yloxyphenyl)-3-methylbutanoic acid
CID 117419971
3,3-difluoro-3-(2-methoxy-4-propan-2-ylphenyl)propanoic acid
CID 116838378
3-(2-fluoro-3,6-dimethoxyphenyl)-3-methylbutanoic acid
CID 117393930

Frequently Asked Questions

What is the IUPAC name of 3-[5-(1-fluoroethyl)-2-methoxyphenyl]-3-methylbutanoic acid?
The IUPAC name of 3-[5-(1-fluoroethyl)-2-methoxyphenyl]-3-methylbutanoic acid (CID 117389154) is 3-[5-(1-fluoroethyl)-2-methoxyphenyl]-3-methylbutanoic acid.
What is the SMILES notation for 3-[5-(1-fluoroethyl)-2-methoxyphenyl]-3-methylbutanoic acid?
The canonical SMILES for 3-[5-(1-fluoroethyl)-2-methoxyphenyl]-3-methylbutanoic acid is COc1ccc(C(C)F)cc1C(C)(C)CC(=O)O.
What is the InChIKey of 3-[5-(1-fluoroethyl)-2-methoxyphenyl]-3-methylbutanoic acid?
The InChIKey is BBFVKGWYUBTUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FO3/c1-9(15)10-5-6-12(18-4)11(7-10)14(2,3)8-13(16)17/h5-7,9H,8H2,1-4H3,(H,16,17).
What are the key properties of 3-[5-(1-fluoroethyl)-2-methoxyphenyl]-3-methylbutanoic acid?
3-[5-(1-fluoroethyl)-2-methoxyphenyl]-3-methylbutanoic acid has a molecular weight of 254.30 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1-fluoroethyl)-2-methoxyphenyl]-3-methylbutanoic acid is sourced from PubChem (CID 117389154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).