4-[5-(fluoromethyl)-2-methylphenyl]butanoic acid

C12H15FO2 — CID 117300398

IUPAC4-[5-(fluoromethyl)-2-methylphenyl]butanoic acid
SMILESCc1ccc(CF)cc1CCCC(=O)O
InChIInChI=1S/C12H15FO2/c1-9-5-6-10(8-13)7-11(9)3-2-4-12(14)15/h5-7H,2-4,8H2,1H3,(H,14,15)
InChIKeyPTEYXTSIKKVORR-UHFFFAOYSA-N
MW210.25 g/mol
LogP2.87
Rot. Bonds5

About 4-[5-(fluoromethyl)-2-methylphenyl]butanoic acid

4-[5-(fluoromethyl)-2-methylphenyl]butanoic acid (PubChem CID 117300398) has the molecular formula C12H15FO2 and a molecular weight of 210.25 g/mol. Its IUPAC name is 4-[5-(fluoromethyl)-2-methylphenyl]butanoic acid.

Molecular Properties

Compound Name4-[5-(fluoromethyl)-2-methylphenyl]butanoic acid
PubChem CID117300398
Molecular FormulaC12H15FO2
Molecular Weight210.25 g/mol
Exact Mass210.11
IUPAC Name4-[5-(fluoromethyl)-2-methylphenyl]butanoic acid
SMILESCc1ccc(CF)cc1CCCC(=O)O
InChIInChI=1S/C12H15FO2/c1-9-5-6-10(8-13)7-11(9)3-2-4-12(14)15/h5-7H,2-4,8H2,1H3,(H,14,15)
InChIKeyPTEYXTSIKKVORR-UHFFFAOYSA-N
XLogP2.87
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.25
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

[5-(fluoromethyl)-2-methylphenyl]methanol
CID 84649942
tert-butyl 3-[5-(fluoromethyl)-2-methylphenyl]propanoate
CID 58798437
3-[5-(fluoromethyl)-2-hydroxyphenyl]propanoic acid
CID 84668107
butan-2-one;2-ethyl-4-(fluoromethyl)-1-methylbenzene
CID 143248151
2-(4-methyl-3-pentadecylphenyl)acetic acid
CID 141255119
4-(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)butanoic acid
CID 117336753
4-[4-[(2-methylphenyl)methyl]phenyl]butanoic acid
CID 138459303
5-(3-fluoro-4-methylphenyl)pentanoic acid
CID 169495010
4-(4-tert-butyl-2-methylphenyl)butanoic acid
CID 82496433
4-(2-fluoro-3-methylphenyl)butanoic acid
CID 83698983
O-[2-[5-(fluoromethyl)-2-methylphenyl]ethyl]hydroxylamine
CID 117279515
4-(4-methyl-3-methylsulfanylphenyl)butanoic acid
CID 117322469

Frequently Asked Questions

What is the IUPAC name of 4-[5-(fluoromethyl)-2-methylphenyl]butanoic acid?
The IUPAC name of 4-[5-(fluoromethyl)-2-methylphenyl]butanoic acid (CID 117300398) is 4-[5-(fluoromethyl)-2-methylphenyl]butanoic acid.
What is the SMILES notation for 4-[5-(fluoromethyl)-2-methylphenyl]butanoic acid?
The canonical SMILES for 4-[5-(fluoromethyl)-2-methylphenyl]butanoic acid is Cc1ccc(CF)cc1CCCC(=O)O.
What is the InChIKey of 4-[5-(fluoromethyl)-2-methylphenyl]butanoic acid?
The InChIKey is PTEYXTSIKKVORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO2/c1-9-5-6-10(8-13)7-11(9)3-2-4-12(14)15/h5-7H,2-4,8H2,1H3,(H,14,15).
What are the key properties of 4-[5-(fluoromethyl)-2-methylphenyl]butanoic acid?
4-[5-(fluoromethyl)-2-methylphenyl]butanoic acid has a molecular weight of 210.25 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(fluoromethyl)-2-methylphenyl]butanoic acid is sourced from PubChem (CID 117300398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).