1-[4-amino-5-[cyclopropylidene(hydroxy)methyl]-3-fluoro-2-methylphenyl]ethanone

C13H14FNO2 — CID 143019282

IUPAC1-[4-amino-5-[cyclopropylidene(hydroxy)methyl]-3-fluoro-2-methylphenyl]ethanone
SMILESCC(=O)c1cc(C(O)=C2CC2)c(N)c(F)c1C
InChIInChI=1S/C13H14FNO2/c1-6-9(7(2)16)5-10(12(15)11(6)14)13(17)8-3-4-8/h5,17H,3-4,15H2,1-2H3
InChIKeyRCRRNJZJMLEFRW-UHFFFAOYSA-N
MW235.26 g/mol
LogP2.98
Rot. Bonds2

About 1-[4-amino-5-[cyclopropylidene(hydroxy)methyl]-3-fluoro-2-methylphenyl]ethanone

1-[4-amino-5-[cyclopropylidene(hydroxy)methyl]-3-fluoro-2-methylphenyl]ethanone (PubChem CID 143019282) has the molecular formula C13H14FNO2 and a molecular weight of 235.26 g/mol. Its IUPAC name is 1-[4-amino-5-[cyclopropylidene(hydroxy)methyl]-3-fluoro-2-methylphenyl]ethanone.

Molecular Properties

Compound Name1-[4-amino-5-[cyclopropylidene(hydroxy)methyl]-3-fluoro-2-methylphenyl]ethanone
PubChem CID143019282
Molecular FormulaC13H14FNO2
Molecular Weight235.26 g/mol
Exact Mass235.10
IUPAC Name1-[4-amino-5-[cyclopropylidene(hydroxy)methyl]-3-fluoro-2-methylphenyl]ethanone
SMILESCC(=O)c1cc(C(O)=C2CC2)c(N)c(F)c1C
InChIInChI=1S/C13H14FNO2/c1-6-9(7(2)16)5-10(12(15)11(6)14)13(17)8-3-4-8/h5,17H,3-4,15H2,1-2H3
InChIKeyRCRRNJZJMLEFRW-UHFFFAOYSA-N
XLogP2.98
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(2-amino-3-fluoro-4-methyl-5-prop-1-en-2-ylphenyl)ethanone
CID 143019246
1-(3,4,5-trifluoro-2-methylphenyl)ethanone
CID 20552321
4-amino-3-fluoro-2,5-dimethylbenzoic acid
CID 84768928
2-amino-3-fluoro-4-hydroxy-5-methylbenzoic acid
CID 151763144
5-amino-3-fluoro-2,4-dimethylbenzoic acid
CID 84768923
1-(2-fluoro-3-iodo-4-methylphenyl)ethanone
CID 171022516
1-(2-amino-3-fluoro-4-methyl-5-prop-1-en-2-ylphenyl)ethanone;2-fluoro-4-(2-iodoethynyl)-1-methylbenzene
CID 143019244
3-acetyl-2-fluoro-5-methylbenzoic acid
CID 164892614
1-(4-amino-2-fluorophenyl)ethanone
CID 14621110
propan-2-yl 2-amino-5-bromo-3-fluoro-4-methylbenzoate
CID 107367808
2-amino-3-fluoro-5-phenylterephthalic acid
CID 175158436
1-(3-amino-4-iodo-2-methylphenyl)ethanone
CID 171027183

Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-5-[cyclopropylidene(hydroxy)methyl]-3-fluoro-2-methylphenyl]ethanone?
The IUPAC name of 1-[4-amino-5-[cyclopropylidene(hydroxy)methyl]-3-fluoro-2-methylphenyl]ethanone (CID 143019282) is 1-[4-amino-5-[cyclopropylidene(hydroxy)methyl]-3-fluoro-2-methylphenyl]ethanone.
What is the SMILES notation for 1-[4-amino-5-[cyclopropylidene(hydroxy)methyl]-3-fluoro-2-methylphenyl]ethanone?
The canonical SMILES for 1-[4-amino-5-[cyclopropylidene(hydroxy)methyl]-3-fluoro-2-methylphenyl]ethanone is CC(=O)c1cc(C(O)=C2CC2)c(N)c(F)c1C.
What is the InChIKey of 1-[4-amino-5-[cyclopropylidene(hydroxy)methyl]-3-fluoro-2-methylphenyl]ethanone?
The InChIKey is RCRRNJZJMLEFRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO2/c1-6-9(7(2)16)5-10(12(15)11(6)14)13(17)8-3-4-8/h5,17H,3-4,15H2,1-2H3.
What are the key properties of 1-[4-amino-5-[cyclopropylidene(hydroxy)methyl]-3-fluoro-2-methylphenyl]ethanone?
1-[4-amino-5-[cyclopropylidene(hydroxy)methyl]-3-fluoro-2-methylphenyl]ethanone has a molecular weight of 235.26 g/mol, XLogP of 2.98, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-5-[cyclopropylidene(hydroxy)methyl]-3-fluoro-2-methylphenyl]ethanone is sourced from PubChem (CID 143019282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).