2-[3-(difluoromethyl)phenyl]-2-(prop-2-enylamino)acetic acid

C12H13F2NO2 — CID 115527096

IUPAC2-[3-(difluoromethyl)phenyl]-2-(prop-2-enylamino)acetic acid
SMILESC=CCNC(C(=O)O)c1cccc(C(F)F)c1
InChIInChI=1S/C12H13F2NO2/c1-2-6-15-10(12(16)17)8-4-3-5-9(7-8)11(13)14/h2-5,7,10-11,15H,1,6H2,(H,16,17)
InChIKeyXQCJGVDISHJEDZ-UHFFFAOYSA-N
MW241.24 g/mol
LogP2.53
Rot. Bonds6

About 2-[3-(difluoromethyl)phenyl]-2-(prop-2-enylamino)acetic acid

2-[3-(difluoromethyl)phenyl]-2-(prop-2-enylamino)acetic acid (PubChem CID 115527096) has the molecular formula C12H13F2NO2 and a molecular weight of 241.24 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)phenyl]-2-(prop-2-enylamino)acetic acid.

Molecular Properties

Compound Name2-[3-(difluoromethyl)phenyl]-2-(prop-2-enylamino)acetic acid
PubChem CID115527096
Molecular FormulaC12H13F2NO2
Molecular Weight241.24 g/mol
Exact Mass241.09
IUPAC Name2-[3-(difluoromethyl)phenyl]-2-(prop-2-enylamino)acetic acid
SMILESC=CCNC(C(=O)O)c1cccc(C(F)F)c1
InChIInChI=1S/C12H13F2NO2/c1-2-6-15-10(12(16)17)8-4-3-5-9(7-8)11(13)14/h2-5,7,10-11,15H,1,6H2,(H,16,17)
InChIKeyXQCJGVDISHJEDZ-UHFFFAOYSA-N
XLogP2.53
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.24
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-bromo-4-chlorophenyl)-2-(prop-2-enylamino)acetic acid
CID 83230793
2-(prop-2-enylamino)-2-quinolin-6-ylacetic acid
CID 63969791
2-(2-hydroxyphenyl)-2-(prop-2-enylamino)acetic acid
CID 116684987
methyl 2-phenyl-2-(prop-2-enylamino)acetate
CID 21300031
2-[3-(difluoromethyl)phenyl]-2-(2-fluoroanilino)acetic acid
CID 115527074
3-[bis(prop-2-enylamino)methyl]benzoic acid
CID 174789034
2-[3-(difluoromethyl)phenyl]propanoic acid
CID 84669259
1-[3-(difluoromethyl)phenyl]but-3-en-1-ol
CID 115527625
ethyl 2-(3-bromophenyl)-2-(prop-2-enylamino)acetate
CID 62352919
N-[[3-(difluoromethyl)phenyl]methyl]prop-2-en-1-amine
CID 115525877
ethyl 2-(3-ethoxyphenyl)-2-(prop-2-enylamino)acetate
CID 62353489
(2S)-N-(3,5-dichlorophenyl)-2-phenyl-2-(prop-2-enylamino)acetamide
CID 2494683

Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethyl)phenyl]-2-(prop-2-enylamino)acetic acid?
The IUPAC name of 2-[3-(difluoromethyl)phenyl]-2-(prop-2-enylamino)acetic acid (CID 115527096) is 2-[3-(difluoromethyl)phenyl]-2-(prop-2-enylamino)acetic acid.
What is the SMILES notation for 2-[3-(difluoromethyl)phenyl]-2-(prop-2-enylamino)acetic acid?
The canonical SMILES for 2-[3-(difluoromethyl)phenyl]-2-(prop-2-enylamino)acetic acid is C=CCNC(C(=O)O)c1cccc(C(F)F)c1.
What is the InChIKey of 2-[3-(difluoromethyl)phenyl]-2-(prop-2-enylamino)acetic acid?
The InChIKey is XQCJGVDISHJEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO2/c1-2-6-15-10(12(16)17)8-4-3-5-9(7-8)11(13)14/h2-5,7,10-11,15H,1,6H2,(H,16,17).
What are the key properties of 2-[3-(difluoromethyl)phenyl]-2-(prop-2-enylamino)acetic acid?
2-[3-(difluoromethyl)phenyl]-2-(prop-2-enylamino)acetic acid has a molecular weight of 241.24 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethyl)phenyl]-2-(prop-2-enylamino)acetic acid is sourced from PubChem (CID 115527096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).