3-[(4-fluoro-2-methylphenyl)methyl]-2-methyloxolane-3-carboxylic acid

C14H17FO3 — CID 114533775

IUPAC3-[(4-fluoro-2-methylphenyl)methyl]-2-methyloxolane-3-carboxylic acid
SMILESCc1cc(F)ccc1CC1(C(=O)O)CCOC1C
InChIInChI=1S/C14H17FO3/c1-9-7-12(15)4-3-11(9)8-14(13(16)17)5-6-18-10(14)2/h3-4,7,10H,5-6,8H2,1-2H3,(H,16,17)
InChIKeyPFFGIEXNWIOJFW-UHFFFAOYSA-N
MW252.28 g/mol
LogP2.56
Rot. Bonds3

About 3-[(4-fluoro-2-methylphenyl)methyl]-2-methyloxolane-3-carboxylic acid

3-[(4-fluoro-2-methylphenyl)methyl]-2-methyloxolane-3-carboxylic acid (PubChem CID 114533775) has the molecular formula C14H17FO3 and a molecular weight of 252.28 g/mol. Its IUPAC name is 3-[(4-fluoro-2-methylphenyl)methyl]-2-methyloxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(4-fluoro-2-methylphenyl)methyl]-2-methyloxolane-3-carboxylic acid
PubChem CID114533775
Molecular FormulaC14H17FO3
Molecular Weight252.28 g/mol
Exact Mass252.12
IUPAC Name3-[(4-fluoro-2-methylphenyl)methyl]-2-methyloxolane-3-carboxylic acid
SMILESCc1cc(F)ccc1CC1(C(=O)O)CCOC1C
InChIInChI=1S/C14H17FO3/c1-9-7-12(15)4-3-11(9)8-14(13(16)17)5-6-18-10(14)2/h3-4,7,10H,5-6,8H2,1-2H3,(H,16,17)
InChIKeyPFFGIEXNWIOJFW-UHFFFAOYSA-N
XLogP2.56
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyloxolane-3-carboxylic acid
CID 114533664
3-[(2-bromo-4-nitrophenyl)methyl]-2-methyloxolane-3-carboxylic acid
CID 114533678
3-[(2-bromo-5-methoxyphenyl)methyl]-2-methyloxolane-3-carboxylic acid
CID 114533873
3-[(3-fluoro-5-nitrophenyl)methyl]-2-methyloxolane-3-carboxylic acid
CID 114533695
N-[[3-[(4-fluoro-2-methylphenyl)methyl]-2-methyloxolan-3-yl]methyl]-2-methoxyethanamine
CID 114535253
2-(4-fluoro-2-methylphenyl)acetic acid
CID 5016950
2-methyl-3-(2-phenylethyl)oxolane-3-carboxylic acid
CID 114533705
2-methyl-3-(oxolan-2-ylmethyl)oxolane-3-carboxylic acid
CID 114533651
1-[(4-fluoro-2-methylphenyl)methyl]-3-methylcyclopentan-1-ol
CID 114346880
3-[(2,5-difluorophenyl)methyl]-2-methyloxolan-3-ol
CID 82719452
3-(2-hydroxyethyl)-2-methyloxolane-3-carboxylic acid
CID 114533650
1-[(4-fluoro-2-methylphenyl)methyl]-2-methylcyclohexan-1-ol
CID 114346704

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluoro-2-methylphenyl)methyl]-2-methyloxolane-3-carboxylic acid?
The IUPAC name of 3-[(4-fluoro-2-methylphenyl)methyl]-2-methyloxolane-3-carboxylic acid (CID 114533775) is 3-[(4-fluoro-2-methylphenyl)methyl]-2-methyloxolane-3-carboxylic acid.
What is the SMILES notation for 3-[(4-fluoro-2-methylphenyl)methyl]-2-methyloxolane-3-carboxylic acid?
The canonical SMILES for 3-[(4-fluoro-2-methylphenyl)methyl]-2-methyloxolane-3-carboxylic acid is Cc1cc(F)ccc1CC1(C(=O)O)CCOC1C.
What is the InChIKey of 3-[(4-fluoro-2-methylphenyl)methyl]-2-methyloxolane-3-carboxylic acid?
The InChIKey is PFFGIEXNWIOJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FO3/c1-9-7-12(15)4-3-11(9)8-14(13(16)17)5-6-18-10(14)2/h3-4,7,10H,5-6,8H2,1-2H3,(H,16,17).
What are the key properties of 3-[(4-fluoro-2-methylphenyl)methyl]-2-methyloxolane-3-carboxylic acid?
3-[(4-fluoro-2-methylphenyl)methyl]-2-methyloxolane-3-carboxylic acid has a molecular weight of 252.28 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluoro-2-methylphenyl)methyl]-2-methyloxolane-3-carboxylic acid is sourced from PubChem (CID 114533775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).