2-(3-chloro-5-fluorophenyl)-2-(oxolan-2-ylmethylamino)acetic acid

C13H15ClFNO3 — CID 114453653

IUPAC2-(3-chloro-5-fluorophenyl)-2-(oxolan-2-ylmethylamino)acetic acid
SMILESO=C(O)C(NCC1CCCO1)c1cc(F)cc(Cl)c1
InChIInChI=1S/C13H15ClFNO3/c14-9-4-8(5-10(15)6-9)12(13(17)18)16-7-11-2-1-3-19-11/h4-6,11-12,16H,1-3,7H2,(H,17,18)
InChIKeyBVROIBXLVIERJP-UHFFFAOYSA-N
MW287.72 g/mol
LogP2.37
Rot. Bonds5

About 2-(3-chloro-5-fluorophenyl)-2-(oxolan-2-ylmethylamino)acetic acid

2-(3-chloro-5-fluorophenyl)-2-(oxolan-2-ylmethylamino)acetic acid (PubChem CID 114453653) has the molecular formula C13H15ClFNO3 and a molecular weight of 287.72 g/mol. Its IUPAC name is 2-(3-chloro-5-fluorophenyl)-2-(oxolan-2-ylmethylamino)acetic acid.

Molecular Properties

Compound Name2-(3-chloro-5-fluorophenyl)-2-(oxolan-2-ylmethylamino)acetic acid
PubChem CID114453653
Molecular FormulaC13H15ClFNO3
Molecular Weight287.72 g/mol
Exact Mass287.07
IUPAC Name2-(3-chloro-5-fluorophenyl)-2-(oxolan-2-ylmethylamino)acetic acid
SMILESO=C(O)C(NCC1CCCO1)c1cc(F)cc(Cl)c1
InChIInChI=1S/C13H15ClFNO3/c14-9-4-8(5-10(15)6-9)12(13(17)18)16-7-11-2-1-3-19-11/h4-6,11-12,16H,1-3,7H2,(H,17,18)
InChIKeyBVROIBXLVIERJP-UHFFFAOYSA-N
XLogP2.37
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.72
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-chloro-5-fluorophenyl)-2-(oxolan-2-ylmethylamino)ethanol
CID 114454315
2-(4-fluorophenyl)-2-(oxolan-2-ylmethylamino)acetic acid
CID 54889961
2-(4-fluoro-2-methylphenyl)-2-(oxolan-2-ylmethylamino)acetic acid
CID 55038391
2-(4-methylphenyl)-2-(oxolan-2-ylmethylamino)acetic acid
CID 54889959
2-(4-cyclopropylphenyl)-2-(oxolan-2-ylmethylamino)acetic acid
CID 79984283
N-(3,5-dichlorophenyl)-2-(oxolan-2-ylmethylamino)-2-phenylacetamide
CID 3345532
1-(3-chloro-5-fluorophenyl)-3-(oxolan-2-yl)propan-1-ol
CID 114454051
methyl 2-(3-chloro-4-fluorophenyl)-2-(oxolan-2-ylmethylamino)acetate
CID 81145280
2-(4-fluorophenyl)-2-(oxolan-2-ylmethylamino)acetamide
CID 60710779
2-(3-bromo-4-fluorophenyl)-2-(oxolan-2-ylmethylamino)acetamide
CID 54892069
2-(3-methylthiophen-2-yl)-2-(oxolan-2-ylmethylamino)acetic acid
CID 61347926
methyl 2-(3-bromo-4-fluorophenyl)-2-(oxolan-2-ylmethylamino)acetate
CID 60993064

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-5-fluorophenyl)-2-(oxolan-2-ylmethylamino)acetic acid?
The IUPAC name of 2-(3-chloro-5-fluorophenyl)-2-(oxolan-2-ylmethylamino)acetic acid (CID 114453653) is 2-(3-chloro-5-fluorophenyl)-2-(oxolan-2-ylmethylamino)acetic acid.
What is the SMILES notation for 2-(3-chloro-5-fluorophenyl)-2-(oxolan-2-ylmethylamino)acetic acid?
The canonical SMILES for 2-(3-chloro-5-fluorophenyl)-2-(oxolan-2-ylmethylamino)acetic acid is O=C(O)C(NCC1CCCO1)c1cc(F)cc(Cl)c1.
What is the InChIKey of 2-(3-chloro-5-fluorophenyl)-2-(oxolan-2-ylmethylamino)acetic acid?
The InChIKey is BVROIBXLVIERJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFNO3/c14-9-4-8(5-10(15)6-9)12(13(17)18)16-7-11-2-1-3-19-11/h4-6,11-12,16H,1-3,7H2,(H,17,18).
What are the key properties of 2-(3-chloro-5-fluorophenyl)-2-(oxolan-2-ylmethylamino)acetic acid?
2-(3-chloro-5-fluorophenyl)-2-(oxolan-2-ylmethylamino)acetic acid has a molecular weight of 287.72 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-5-fluorophenyl)-2-(oxolan-2-ylmethylamino)acetic acid is sourced from PubChem (CID 114453653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).