4,5-difluoro-2-[3-(methylamino)prop-1-enyl]benzoic acid

C11H11F2NO2 — CID 169474117

IUPAC4,5-difluoro-2-[3-(methylamino)prop-1-enyl]benzoic acid
SMILESCNCC=Cc1cc(F)c(F)cc1C(=O)O
InChIInChI=1S/C11H11F2NO2/c1-14-4-2-3-7-5-9(12)10(13)6-8(7)11(15)16/h2-3,5-6,14H,4H2,1H3,(H,15,16)
InChIKeyUATMLJGZEMAVQR-UHFFFAOYSA-N
MW227.21 g/mol
LogP1.90
Rot. Bonds4

About 4,5-difluoro-2-[3-(methylamino)prop-1-enyl]benzoic acid

4,5-difluoro-2-[3-(methylamino)prop-1-enyl]benzoic acid (PubChem CID 169474117) has the molecular formula C11H11F2NO2 and a molecular weight of 227.21 g/mol. Its IUPAC name is 4,5-difluoro-2-[3-(methylamino)prop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4,5-difluoro-2-[3-(methylamino)prop-1-enyl]benzoic acid
PubChem CID169474117
Molecular FormulaC11H11F2NO2
Molecular Weight227.21 g/mol
Exact Mass227.08
IUPAC Name4,5-difluoro-2-[3-(methylamino)prop-1-enyl]benzoic acid
SMILESCNCC=Cc1cc(F)c(F)cc1C(=O)O
InChIInChI=1S/C11H11F2NO2/c1-14-4-2-3-7-5-9(12)10(13)6-8(7)11(15)16/h2-3,5-6,14H,4H2,1H3,(H,15,16)
InChIKeyUATMLJGZEMAVQR-UHFFFAOYSA-N
XLogP1.90
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.21
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2,4-dihydroxy-5-[3-(methylamino)prop-1-enyl]benzoic acid
CID 169474071
4-(3-acetamidoprop-1-enyl)-2,5-difluorobenzoic acid
CID 169466002
2-[3-(methylamino)prop-1-enyl]benzoic acid
CID 169473456
5-methoxy-2-[3-(methylamino)prop-1-enyl]benzoic acid
CID 169474148
4,5-dimethoxy-2-[4-(methylamino)but-1-enyl]benzoic acid
CID 170496648
4,5-difluoro-2-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid
CID 170494597
2-[3-(methylamino)prop-1-enyl]thiophene-3-carboxylic acid
CID 169473179
2-(3-acetamidoprop-1-enyl)-5-(trifluoromethyl)benzoic acid
CID 169466370
[3-fluoro-4-[3-(methylamino)prop-1-enyl]phenyl]methanol
CID 169473492
(E)-3-(4-chloro-2-fluorophenyl)-N-methylprop-2-en-1-amine
CID 114867476
5-(3-acetamidoprop-1-enyl)-2-chloropyridine-4-carboxylic acid
CID 169465856
4-(3-bromoprop-1-enyl)-5-fluoro-2-nitrobenzoic acid
CID 169476351

Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-2-[3-(methylamino)prop-1-enyl]benzoic acid?
The IUPAC name of 4,5-difluoro-2-[3-(methylamino)prop-1-enyl]benzoic acid (CID 169474117) is 4,5-difluoro-2-[3-(methylamino)prop-1-enyl]benzoic acid.
What is the SMILES notation for 4,5-difluoro-2-[3-(methylamino)prop-1-enyl]benzoic acid?
The canonical SMILES for 4,5-difluoro-2-[3-(methylamino)prop-1-enyl]benzoic acid is CNCC=Cc1cc(F)c(F)cc1C(=O)O.
What is the InChIKey of 4,5-difluoro-2-[3-(methylamino)prop-1-enyl]benzoic acid?
The InChIKey is UATMLJGZEMAVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO2/c1-14-4-2-3-7-5-9(12)10(13)6-8(7)11(15)16/h2-3,5-6,14H,4H2,1H3,(H,15,16).
What are the key properties of 4,5-difluoro-2-[3-(methylamino)prop-1-enyl]benzoic acid?
4,5-difluoro-2-[3-(methylamino)prop-1-enyl]benzoic acid has a molecular weight of 227.21 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-2-[3-(methylamino)prop-1-enyl]benzoic acid is sourced from PubChem (CID 169474117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).