2-(4-fluoro-2-methylphenyl)-2-(oxolan-2-ylmethylamino)acetic acid

C14H18FNO3 — CID 55038391

IUPAC2-(4-fluoro-2-methylphenyl)-2-(oxolan-2-ylmethylamino)acetic acid
SMILESCc1cc(F)ccc1C(NCC1CCCO1)C(=O)O
InChIInChI=1S/C14H18FNO3/c1-9-7-10(15)4-5-12(9)13(14(17)18)16-8-11-3-2-6-19-11/h4-5,7,11,13,16H,2-3,6,8H2,1H3,(H,17,18)
InChIKeyLIVNDGOZFMZDOE-UHFFFAOYSA-N
MW267.30 g/mol
LogP2.03
Rot. Bonds5

About 2-(4-fluoro-2-methylphenyl)-2-(oxolan-2-ylmethylamino)acetic acid

2-(4-fluoro-2-methylphenyl)-2-(oxolan-2-ylmethylamino)acetic acid (PubChem CID 55038391) has the molecular formula C14H18FNO3 and a molecular weight of 267.30 g/mol. Its IUPAC name is 2-(4-fluoro-2-methylphenyl)-2-(oxolan-2-ylmethylamino)acetic acid.

Molecular Properties

Compound Name2-(4-fluoro-2-methylphenyl)-2-(oxolan-2-ylmethylamino)acetic acid
PubChem CID55038391
Molecular FormulaC14H18FNO3
Molecular Weight267.30 g/mol
Exact Mass267.13
IUPAC Name2-(4-fluoro-2-methylphenyl)-2-(oxolan-2-ylmethylamino)acetic acid
SMILESCc1cc(F)ccc1C(NCC1CCCO1)C(=O)O
InChIInChI=1S/C14H18FNO3/c1-9-7-10(15)4-5-12(9)13(14(17)18)16-8-11-3-2-6-19-11/h4-5,7,11,13,16H,2-3,6,8H2,1H3,(H,17,18)
InChIKeyLIVNDGOZFMZDOE-UHFFFAOYSA-N
XLogP2.03
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-fluorophenyl)-2-(oxolan-2-ylmethylamino)acetic acid
CID 54889961
2-(4-methylphenyl)-2-(oxolan-2-ylmethylamino)acetic acid
CID 54889959
5-fluoro-2-[1-(oxolan-2-ylmethylamino)ethyl]phenol
CID 63066355
2-(3-chloro-5-fluorophenyl)-2-(oxolan-2-ylmethylamino)acetic acid
CID 114453653
2-(3-methylthiophen-2-yl)-2-(oxolan-2-ylmethylamino)acetic acid
CID 61347926
2-(4-fluorophenyl)-2-(oxolan-2-ylmethylamino)acetamide
CID 60710779
1-(4-fluoro-2-methylphenyl)-2-(oxolan-2-yl)ethanamine
CID 62791351
5-fluoro-2-[1-(oxan-2-ylmethylamino)ethyl]phenol
CID 55146692
2-(4-cyclopropylphenyl)-2-(oxolan-2-ylmethylamino)acetic acid
CID 79984283
2-(2,5-difluorophenyl)-2-(oxolan-2-ylmethylamino)ethanol
CID 61048778
2-(oxolan-2-ylmethylamino)-1-phenylpropan-1-one
CID 82100049
5-fluoro-2-(oxolan-2-ylmethylamino)benzoic acid
CID 63673824

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-2-methylphenyl)-2-(oxolan-2-ylmethylamino)acetic acid?
The IUPAC name of 2-(4-fluoro-2-methylphenyl)-2-(oxolan-2-ylmethylamino)acetic acid (CID 55038391) is 2-(4-fluoro-2-methylphenyl)-2-(oxolan-2-ylmethylamino)acetic acid.
What is the SMILES notation for 2-(4-fluoro-2-methylphenyl)-2-(oxolan-2-ylmethylamino)acetic acid?
The canonical SMILES for 2-(4-fluoro-2-methylphenyl)-2-(oxolan-2-ylmethylamino)acetic acid is Cc1cc(F)ccc1C(NCC1CCCO1)C(=O)O.
What is the InChIKey of 2-(4-fluoro-2-methylphenyl)-2-(oxolan-2-ylmethylamino)acetic acid?
The InChIKey is LIVNDGOZFMZDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO3/c1-9-7-10(15)4-5-12(9)13(14(17)18)16-8-11-3-2-6-19-11/h4-5,7,11,13,16H,2-3,6,8H2,1H3,(H,17,18).
What are the key properties of 2-(4-fluoro-2-methylphenyl)-2-(oxolan-2-ylmethylamino)acetic acid?
2-(4-fluoro-2-methylphenyl)-2-(oxolan-2-ylmethylamino)acetic acid has a molecular weight of 267.30 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-2-methylphenyl)-2-(oxolan-2-ylmethylamino)acetic acid is sourced from PubChem (CID 55038391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).