3-acetamido-3-(3-chloro-5-fluorophenyl)propanoic acid

C11H11ClFNO3 — CID 114453726

IUPAC3-acetamido-3-(3-chloro-5-fluorophenyl)propanoic acid
SMILESCC(=O)NC(CC(=O)O)c1cc(F)cc(Cl)c1
InChIInChI=1S/C11H11ClFNO3/c1-6(15)14-10(5-11(16)17)7-2-8(12)4-9(13)3-7/h2-4,10H,5H2,1H3,(H,14,15)(H,16,17)
InChIKeyQZGGMTSTEBMSEC-UHFFFAOYSA-N
MW259.66 g/mol
LogP2.13
Rot. Bonds4

About 3-acetamido-3-(3-chloro-5-fluorophenyl)propanoic acid

3-acetamido-3-(3-chloro-5-fluorophenyl)propanoic acid (PubChem CID 114453726) has the molecular formula C11H11ClFNO3 and a molecular weight of 259.66 g/mol. Its IUPAC name is 3-acetamido-3-(3-chloro-5-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name3-acetamido-3-(3-chloro-5-fluorophenyl)propanoic acid
PubChem CID114453726
Molecular FormulaC11H11ClFNO3
Molecular Weight259.66 g/mol
Exact Mass259.04
IUPAC Name3-acetamido-3-(3-chloro-5-fluorophenyl)propanoic acid
SMILESCC(=O)NC(CC(=O)O)c1cc(F)cc(Cl)c1
InChIInChI=1S/C11H11ClFNO3/c1-6(15)14-10(5-11(16)17)7-2-8(12)4-9(13)3-7/h2-4,10H,5H2,1H3,(H,14,15)(H,16,17)
InChIKeyQZGGMTSTEBMSEC-UHFFFAOYSA-N
XLogP2.13
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.66
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-acetamido-3-(4-chloro-2-fluorophenyl)propanoic acid
CID 104980082
(3R)-3-amino-3-(3-chloro-5-fluorophenyl)propanoic acid
CID 103693096
(3R)-3-acetamido-3-(4-bromo-3-fluorophenyl)propanoic acid
CID 81436558
3-[(2-aminoacetyl)amino]-3-(3,5-dichlorophenyl)propanoic acid
CID 59080868
(3R)-3-acetamido-3-(3,5-dimethoxyphenyl)propanoic acid
CID 63650220
(3S)-3-acetamido-3-(3-chloro-4-methylphenyl)propanoic acid
CID 106817778
3-acetamido-3-(4-chlorophenyl)-N-(3,5-difluorophenyl)propanamide
CID 51271181
3-(3,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 10542305
3-(3,5-dichlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 22608673
(3R)-3-(3,5-difluorophenyl)-3-formamidopropanoic acid
CID 106529006
2-chloro-N-[1-(3-chloro-5-fluorophenyl)ethyl]acetamide
CID 154856898
N-[4-(3-chloro-5-fluorophenyl)-3,4-dihydroxybutyl]acetamide
CID 171882627

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-3-(3-chloro-5-fluorophenyl)propanoic acid?
The IUPAC name of 3-acetamido-3-(3-chloro-5-fluorophenyl)propanoic acid (CID 114453726) is 3-acetamido-3-(3-chloro-5-fluorophenyl)propanoic acid.
What is the SMILES notation for 3-acetamido-3-(3-chloro-5-fluorophenyl)propanoic acid?
The canonical SMILES for 3-acetamido-3-(3-chloro-5-fluorophenyl)propanoic acid is CC(=O)NC(CC(=O)O)c1cc(F)cc(Cl)c1.
What is the InChIKey of 3-acetamido-3-(3-chloro-5-fluorophenyl)propanoic acid?
The InChIKey is QZGGMTSTEBMSEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFNO3/c1-6(15)14-10(5-11(16)17)7-2-8(12)4-9(13)3-7/h2-4,10H,5H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 3-acetamido-3-(3-chloro-5-fluorophenyl)propanoic acid?
3-acetamido-3-(3-chloro-5-fluorophenyl)propanoic acid has a molecular weight of 259.66 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-3-(3-chloro-5-fluorophenyl)propanoic acid is sourced from PubChem (CID 114453726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).