2-(4-chloro-2-fluorophenyl)-2-(thiophen-2-ylmethylamino)acetic acid

C13H11ClFNO2S — CID 114843727

IUPAC2-(4-chloro-2-fluorophenyl)-2-(thiophen-2-ylmethylamino)acetic acid
SMILESO=C(O)C(NCc1cccs1)c1ccc(Cl)cc1F
InChIInChI=1S/C13H11ClFNO2S/c14-8-3-4-10(11(15)6-8)12(13(17)18)16-7-9-2-1-5-19-9/h1-6,12,16H,7H2,(H,17,18)
InChIKeyCXCYHKKLEHPTQF-UHFFFAOYSA-N
MW299.75 g/mol
LogP3.46
Rot. Bonds5

About 2-(4-chloro-2-fluorophenyl)-2-(thiophen-2-ylmethylamino)acetic acid

2-(4-chloro-2-fluorophenyl)-2-(thiophen-2-ylmethylamino)acetic acid (PubChem CID 114843727) has the molecular formula C13H11ClFNO2S and a molecular weight of 299.75 g/mol. Its IUPAC name is 2-(4-chloro-2-fluorophenyl)-2-(thiophen-2-ylmethylamino)acetic acid.

Molecular Properties

Compound Name2-(4-chloro-2-fluorophenyl)-2-(thiophen-2-ylmethylamino)acetic acid
PubChem CID114843727
Molecular FormulaC13H11ClFNO2S
Molecular Weight299.75 g/mol
Exact Mass299.02
IUPAC Name2-(4-chloro-2-fluorophenyl)-2-(thiophen-2-ylmethylamino)acetic acid
SMILESO=C(O)C(NCc1cccs1)c1ccc(Cl)cc1F
InChIInChI=1S/C13H11ClFNO2S/c14-8-3-4-10(11(15)6-8)12(13(17)18)16-7-9-2-1-5-19-9/h1-6,12,16H,7H2,(H,17,18)
InChIKeyCXCYHKKLEHPTQF-UHFFFAOYSA-N
XLogP3.46
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.75
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-bromo-5-chlorophenyl)-2-(thiophen-2-ylmethylamino)acetic acid
CID 66156659
2-thiophen-2-yl-2-(thiophen-2-ylmethylamino)acetic acid
CID 61347911
2-(3-chloro-5-fluorophenyl)-2-(thiophen-2-ylmethylamino)acetamide
CID 114453595
ethyl 2-(2-bromo-5-chlorophenyl)-2-(thiophen-2-ylmethylamino)acetate
CID 66156855
2-(3-bromothiophen-2-yl)-2-(thiophen-2-ylmethylamino)acetic acid
CID 115380653
methyl 2-(2-fluorophenyl)-2-(thiophen-2-ylmethylamino)acetate
CID 54894684
2-(5-bromo-2-fluorophenyl)-2-(thiophen-2-ylmethylamino)acetamide
CID 54891133
ethyl 2-(3-chloro-5-fluorophenyl)-2-(thiophen-2-ylmethylamino)acetate
CID 114453685
(2R)-2-(2-chlorophenyl)-2-(2-thiophen-2-ylethylamino)acetic acid;hydrochloride
CID 174603780
2-(2-azidoethylamino)-2-(4-chloro-2-fluorophenyl)acetic acid
CID 114843792
2-(4-bromo-3-methylphenyl)-2-(thiophen-2-ylmethylamino)acetic acid
CID 66478987
2-(butan-2-ylamino)-2-(4-chloro-2-fluorophenyl)acetic acid
CID 114843756

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-fluorophenyl)-2-(thiophen-2-ylmethylamino)acetic acid?
The IUPAC name of 2-(4-chloro-2-fluorophenyl)-2-(thiophen-2-ylmethylamino)acetic acid (CID 114843727) is 2-(4-chloro-2-fluorophenyl)-2-(thiophen-2-ylmethylamino)acetic acid.
What is the SMILES notation for 2-(4-chloro-2-fluorophenyl)-2-(thiophen-2-ylmethylamino)acetic acid?
The canonical SMILES for 2-(4-chloro-2-fluorophenyl)-2-(thiophen-2-ylmethylamino)acetic acid is O=C(O)C(NCc1cccs1)c1ccc(Cl)cc1F.
What is the InChIKey of 2-(4-chloro-2-fluorophenyl)-2-(thiophen-2-ylmethylamino)acetic acid?
The InChIKey is CXCYHKKLEHPTQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFNO2S/c14-8-3-4-10(11(15)6-8)12(13(17)18)16-7-9-2-1-5-19-9/h1-6,12,16H,7H2,(H,17,18).
What are the key properties of 2-(4-chloro-2-fluorophenyl)-2-(thiophen-2-ylmethylamino)acetic acid?
2-(4-chloro-2-fluorophenyl)-2-(thiophen-2-ylmethylamino)acetic acid has a molecular weight of 299.75 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-fluorophenyl)-2-(thiophen-2-ylmethylamino)acetic acid is sourced from PubChem (CID 114843727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).