2-(butylamino)-2-(3,4-difluorophenyl)acetic acid

C12H15F2NO2 — CID 84746692

IUPAC2-(butylamino)-2-(3,4-difluorophenyl)acetic acid
SMILESCCCCNC(C(=O)O)c1ccc(F)c(F)c1
InChIInChI=1S/C12H15F2NO2/c1-2-3-6-15-11(12(16)17)8-4-5-9(13)10(14)7-8/h4-5,7,11,15H,2-3,6H2,1H3,(H,16,17)
InChIKeyKUQXXEMGQDIOKB-UHFFFAOYSA-N
MW243.25 g/mol
LogP2.48
Rot. Bonds6

About 2-(butylamino)-2-(3,4-difluorophenyl)acetic acid

2-(butylamino)-2-(3,4-difluorophenyl)acetic acid (PubChem CID 84746692) has the molecular formula C12H15F2NO2 and a molecular weight of 243.25 g/mol. Its IUPAC name is 2-(butylamino)-2-(3,4-difluorophenyl)acetic acid.

Molecular Properties

Compound Name2-(butylamino)-2-(3,4-difluorophenyl)acetic acid
PubChem CID84746692
Molecular FormulaC12H15F2NO2
Molecular Weight243.25 g/mol
Exact Mass243.11
IUPAC Name2-(butylamino)-2-(3,4-difluorophenyl)acetic acid
SMILESCCCCNC(C(=O)O)c1ccc(F)c(F)c1
InChIInChI=1S/C12H15F2NO2/c1-2-3-6-15-11(12(16)17)8-4-5-9(13)10(14)7-8/h4-5,7,11,15H,2-3,6H2,1H3,(H,16,17)
InChIKeyKUQXXEMGQDIOKB-UHFFFAOYSA-N
XLogP2.48
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.25
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(carboxymethylamino)-2-(3,4-difluorophenyl)acetic acid
CID 84746691
2-(butylamino)-2-(4-ethylphenyl)acetic acid
CID 84747252
2-(benzylamino)-2-(3,4-difluorophenyl)acetic acid
CID 60992267
(2R)-2-(pentylamino)-2-phenylacetic acid
CID 94357515
2-(butylamino)-2-(5-chloro-2-hydroxyphenyl)acetic acid
CID 84748540
N-[1-(3,4-difluorophenyl)ethyl]pentan-1-amine
CID 43177678
2-(butylamino)-2-thiophen-3-ylacetic acid
CID 84748440
2-(4-chlorobutanoylamino)-2-(3,4-difluorophenyl)acetic acid
CID 68691787
ethyl (2S)-2-(3,4-difluorophenyl)-2-(methylamino)acetate
CID 51888823
methyl 2-(3,4-difluorophenyl)-2-(ethylamino)acetate
CID 60787024
2-(4-ethoxyphenyl)-2-(pentylamino)acetic acid
CID 82344794
2-(3-fluoro-4-methylphenyl)-2-(2,2,2-trifluoroethylamino)acetic acid
CID 63647938

Frequently Asked Questions

What is the IUPAC name of 2-(butylamino)-2-(3,4-difluorophenyl)acetic acid?
The IUPAC name of 2-(butylamino)-2-(3,4-difluorophenyl)acetic acid (CID 84746692) is 2-(butylamino)-2-(3,4-difluorophenyl)acetic acid.
What is the SMILES notation for 2-(butylamino)-2-(3,4-difluorophenyl)acetic acid?
The canonical SMILES for 2-(butylamino)-2-(3,4-difluorophenyl)acetic acid is CCCCNC(C(=O)O)c1ccc(F)c(F)c1.
What is the InChIKey of 2-(butylamino)-2-(3,4-difluorophenyl)acetic acid?
The InChIKey is KUQXXEMGQDIOKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO2/c1-2-3-6-15-11(12(16)17)8-4-5-9(13)10(14)7-8/h4-5,7,11,15H,2-3,6H2,1H3,(H,16,17).
What are the key properties of 2-(butylamino)-2-(3,4-difluorophenyl)acetic acid?
2-(butylamino)-2-(3,4-difluorophenyl)acetic acid has a molecular weight of 243.25 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylamino)-2-(3,4-difluorophenyl)acetic acid is sourced from PubChem (CID 84746692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).