2-(3-chloro-5-fluorophenyl)-2-(propylamino)acetic acid

C11H13ClFNO2 — CID 114453626

IUPAC2-(3-chloro-5-fluorophenyl)-2-(propylamino)acetic acid
SMILESCCCNC(C(=O)O)c1cc(F)cc(Cl)c1
InChIInChI=1S/C11H13ClFNO2/c1-2-3-14-10(11(15)16)7-4-8(12)6-9(13)5-7/h4-6,10,14H,2-3H2,1H3,(H,15,16)
InChIKeyJBMQSUUQPXSBQM-UHFFFAOYSA-N
MW245.68 g/mol
LogP2.60
Rot. Bonds5

About 2-(3-chloro-5-fluorophenyl)-2-(propylamino)acetic acid

2-(3-chloro-5-fluorophenyl)-2-(propylamino)acetic acid (PubChem CID 114453626) has the molecular formula C11H13ClFNO2 and a molecular weight of 245.68 g/mol. Its IUPAC name is 2-(3-chloro-5-fluorophenyl)-2-(propylamino)acetic acid.

Molecular Properties

Compound Name2-(3-chloro-5-fluorophenyl)-2-(propylamino)acetic acid
PubChem CID114453626
Molecular FormulaC11H13ClFNO2
Molecular Weight245.68 g/mol
Exact Mass245.06
IUPAC Name2-(3-chloro-5-fluorophenyl)-2-(propylamino)acetic acid
SMILESCCCNC(C(=O)O)c1cc(F)cc(Cl)c1
InChIInChI=1S/C11H13ClFNO2/c1-2-3-14-10(11(15)16)7-4-8(12)6-9(13)5-7/h4-6,10,14H,2-3H2,1H3,(H,15,16)
InChIKeyJBMQSUUQPXSBQM-UHFFFAOYSA-N
XLogP2.60
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.68
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-azidopropylamino)-2-(3-chloro-5-fluorophenyl)acetic acid
CID 114453718
2-[(3-chloro-5-fluorophenyl)-hydroxymethyl]pentanoic acid
CID 114454680
2-(3-chloro-5-fluorophenyl)-2-(cyclopropylamino)acetic acid
CID 114453628
ethyl 2-(3-chloro-5-fluorophenyl)-2-(2,2,2-trifluoroethylamino)acetate
CID 114453696
2-(3-chloro-5-fluorophenyl)-2-(oxolan-2-ylmethylamino)acetic acid
CID 114453653
N-[(3-chloro-5-methylphenyl)-(3-fluoro-5-methylphenyl)methyl]propan-1-amine
CID 105016393
2-(4-bromo-3-methylphenyl)-2-(propylamino)acetic acid
CID 66480181
2-(2-chloroanilino)-2-(3-chloro-5-fluorophenyl)acetic acid
CID 114453647
methyl 2-(3-chloro-5-fluorophenyl)-2-(prop-2-ynylamino)acetate
CID 114453703
(1S)-1-(3-chloro-5-fluorophenyl)butan-1-amine
CID 131091213
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(propylamino)acetic acid
CID 43754101
2-(3-bromo-4-chloroanilino)-2-(3-chloro-5-fluorophenyl)acetic acid
CID 114453619

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-5-fluorophenyl)-2-(propylamino)acetic acid?
The IUPAC name of 2-(3-chloro-5-fluorophenyl)-2-(propylamino)acetic acid (CID 114453626) is 2-(3-chloro-5-fluorophenyl)-2-(propylamino)acetic acid.
What is the SMILES notation for 2-(3-chloro-5-fluorophenyl)-2-(propylamino)acetic acid?
The canonical SMILES for 2-(3-chloro-5-fluorophenyl)-2-(propylamino)acetic acid is CCCNC(C(=O)O)c1cc(F)cc(Cl)c1.
What is the InChIKey of 2-(3-chloro-5-fluorophenyl)-2-(propylamino)acetic acid?
The InChIKey is JBMQSUUQPXSBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFNO2/c1-2-3-14-10(11(15)16)7-4-8(12)6-9(13)5-7/h4-6,10,14H,2-3H2,1H3,(H,15,16).
What are the key properties of 2-(3-chloro-5-fluorophenyl)-2-(propylamino)acetic acid?
2-(3-chloro-5-fluorophenyl)-2-(propylamino)acetic acid has a molecular weight of 245.68 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-5-fluorophenyl)-2-(propylamino)acetic acid is sourced from PubChem (CID 114453626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).