2-(3-fluoro-5-methylanilino)-2-(5-methyloxolan-2-yl)acetic acid

C14H18FNO3 — CID 82838300

IUPAC2-(3-fluoro-5-methylanilino)-2-(5-methyloxolan-2-yl)acetic acid
SMILESCc1cc(F)cc(NC(C(=O)O)C2CCC(C)O2)c1
InChIInChI=1S/C14H18FNO3/c1-8-5-10(15)7-11(6-8)16-13(14(17)18)12-4-3-9(2)19-12/h5-7,9,12-13,16H,3-4H2,1-2H3,(H,17,18)
InChIKeyHSSMITAUIZDZQP-UHFFFAOYSA-N
MW267.30 g/mol
LogP2.57
Rot. Bonds4

About 2-(3-fluoro-5-methylanilino)-2-(5-methyloxolan-2-yl)acetic acid

2-(3-fluoro-5-methylanilino)-2-(5-methyloxolan-2-yl)acetic acid (PubChem CID 82838300) has the molecular formula C14H18FNO3 and a molecular weight of 267.30 g/mol. Its IUPAC name is 2-(3-fluoro-5-methylanilino)-2-(5-methyloxolan-2-yl)acetic acid.

Molecular Properties

Compound Name2-(3-fluoro-5-methylanilino)-2-(5-methyloxolan-2-yl)acetic acid
PubChem CID82838300
Molecular FormulaC14H18FNO3
Molecular Weight267.30 g/mol
Exact Mass267.13
IUPAC Name2-(3-fluoro-5-methylanilino)-2-(5-methyloxolan-2-yl)acetic acid
SMILESCc1cc(F)cc(NC(C(=O)O)C2CCC(C)O2)c1
InChIInChI=1S/C14H18FNO3/c1-8-5-10(15)7-11(6-8)16-13(14(17)18)12-4-3-9(2)19-12/h5-7,9,12-13,16H,3-4H2,1-2H3,(H,17,18)
InChIKeyHSSMITAUIZDZQP-UHFFFAOYSA-N
XLogP2.57
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-5-methylanilino)-2-(5-methyloxolan-2-yl)acetic acid?
The IUPAC name of 2-(3-fluoro-5-methylanilino)-2-(5-methyloxolan-2-yl)acetic acid (CID 82838300) is 2-(3-fluoro-5-methylanilino)-2-(5-methyloxolan-2-yl)acetic acid.
What is the SMILES notation for 2-(3-fluoro-5-methylanilino)-2-(5-methyloxolan-2-yl)acetic acid?
The canonical SMILES for 2-(3-fluoro-5-methylanilino)-2-(5-methyloxolan-2-yl)acetic acid is Cc1cc(F)cc(NC(C(=O)O)C2CCC(C)O2)c1.
What is the InChIKey of 2-(3-fluoro-5-methylanilino)-2-(5-methyloxolan-2-yl)acetic acid?
The InChIKey is HSSMITAUIZDZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO3/c1-8-5-10(15)7-11(6-8)16-13(14(17)18)12-4-3-9(2)19-12/h5-7,9,12-13,16H,3-4H2,1-2H3,(H,17,18).
What are the key properties of 2-(3-fluoro-5-methylanilino)-2-(5-methyloxolan-2-yl)acetic acid?
2-(3-fluoro-5-methylanilino)-2-(5-methyloxolan-2-yl)acetic acid has a molecular weight of 267.30 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-5-methylanilino)-2-(5-methyloxolan-2-yl)acetic acid is sourced from PubChem (CID 82838300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).