2-(4-chloro-3-fluorophenyl)-2-(2-ethylbutanoylamino)acetic acid

C14H17ClFNO3 — CID 120606652

IUPAC2-(4-chloro-3-fluorophenyl)-2-(2-ethylbutanoylamino)acetic acid
SMILESCCC(CC)C(=O)NC(C(=O)O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C14H17ClFNO3/c1-3-8(4-2)13(18)17-12(14(19)20)9-5-6-10(15)11(16)7-9/h5-8,12H,3-4H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyOCMQDODTFQXHMY-UHFFFAOYSA-N
MW301.75 g/mol
LogP3.16
Rot. Bonds6

About 2-(4-chloro-3-fluorophenyl)-2-(2-ethylbutanoylamino)acetic acid

2-(4-chloro-3-fluorophenyl)-2-(2-ethylbutanoylamino)acetic acid (PubChem CID 120606652) has the molecular formula C14H17ClFNO3 and a molecular weight of 301.75 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenyl)-2-(2-ethylbutanoylamino)acetic acid.

Molecular Properties

Compound Name2-(4-chloro-3-fluorophenyl)-2-(2-ethylbutanoylamino)acetic acid
PubChem CID120606652
Molecular FormulaC14H17ClFNO3
Molecular Weight301.75 g/mol
Exact Mass301.09
IUPAC Name2-(4-chloro-3-fluorophenyl)-2-(2-ethylbutanoylamino)acetic acid
SMILESCCC(CC)C(=O)NC(C(=O)O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C14H17ClFNO3/c1-3-8(4-2)13(18)17-12(14(19)20)9-5-6-10(15)11(16)7-9/h5-8,12H,3-4H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyOCMQDODTFQXHMY-UHFFFAOYSA-N
XLogP3.16
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.75
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-chloro-3-fluorophenyl)-2-[(5-methyl-1-pentan-3-ylpyrazole-3-carbonyl)amino]acetic acid
CID 120533542
2-(4-chloro-3-fluorophenyl)-2-(4-propan-2-yloxybutanoylamino)acetic acid
CID 120688920
2-(4-chloro-3-fluorophenyl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 22309299
N-[1-(3,4-difluorophenyl)ethyl]-2-ethylbutanamide
CID 78778244
2-[1-(4-chloro-3-fluorophenyl)ethylamino]-2-phenylacetic acid
CID 83058705
ethyl 2-(4-chloro-3-fluorophenyl)-2-hydroxyacetate
CID 62215366
[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]carbamic acid
CID 138733242
3-[(4-chloro-3-fluorophenyl)methyl]pentan-2-one
CID 107882807
(2S)-2-[[(1R,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]-2-(4-chloro-3-fluorophenyl)acetic acid
CID 129466775
2-[(4-chloro-3-fluorophenyl)-hydroxymethyl]pentanoic acid
CID 83043073
(3S)-3-amino-3-(4-chloro-3-fluorophenyl)propanoic acid
CID 78974752
2-bromo-N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]propanamide
CID 149125323

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorophenyl)-2-(2-ethylbutanoylamino)acetic acid?
The IUPAC name of 2-(4-chloro-3-fluorophenyl)-2-(2-ethylbutanoylamino)acetic acid (CID 120606652) is 2-(4-chloro-3-fluorophenyl)-2-(2-ethylbutanoylamino)acetic acid.
What is the SMILES notation for 2-(4-chloro-3-fluorophenyl)-2-(2-ethylbutanoylamino)acetic acid?
The canonical SMILES for 2-(4-chloro-3-fluorophenyl)-2-(2-ethylbutanoylamino)acetic acid is CCC(CC)C(=O)NC(C(=O)O)c1ccc(Cl)c(F)c1.
What is the InChIKey of 2-(4-chloro-3-fluorophenyl)-2-(2-ethylbutanoylamino)acetic acid?
The InChIKey is OCMQDODTFQXHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFNO3/c1-3-8(4-2)13(18)17-12(14(19)20)9-5-6-10(15)11(16)7-9/h5-8,12H,3-4H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-(4-chloro-3-fluorophenyl)-2-(2-ethylbutanoylamino)acetic acid?
2-(4-chloro-3-fluorophenyl)-2-(2-ethylbutanoylamino)acetic acid has a molecular weight of 301.75 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-fluorophenyl)-2-(2-ethylbutanoylamino)acetic acid is sourced from PubChem (CID 120606652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).