1-[2-(4-aminobut-1-enyl)-5-fluorophenyl]ethanone

C12H14FNO — CID 170487221

IUPAC1-[2-(4-aminobut-1-enyl)-5-fluorophenyl]ethanone
SMILESCC(=O)c1cc(F)ccc1C=CCCN
InChIInChI=1S/C12H14FNO/c1-9(15)12-8-11(13)6-5-10(12)4-2-3-7-14/h2,4-6,8H,3,7,14H2,1H3
InChIKeyBJILWDVQJFSISJ-UHFFFAOYSA-N
MW207.25 g/mol
LogP2.39
Rot. Bonds4

About 1-[2-(4-aminobut-1-enyl)-5-fluorophenyl]ethanone

1-[2-(4-aminobut-1-enyl)-5-fluorophenyl]ethanone (PubChem CID 170487221) has the molecular formula C12H14FNO and a molecular weight of 207.25 g/mol. Its IUPAC name is 1-[2-(4-aminobut-1-enyl)-5-fluorophenyl]ethanone.

Molecular Properties

Compound Name1-[2-(4-aminobut-1-enyl)-5-fluorophenyl]ethanone
PubChem CID170487221
Molecular FormulaC12H14FNO
Molecular Weight207.25 g/mol
Exact Mass207.11
IUPAC Name1-[2-(4-aminobut-1-enyl)-5-fluorophenyl]ethanone
SMILESCC(=O)c1cc(F)ccc1C=CCCN
InChIInChI=1S/C12H14FNO/c1-9(15)12-8-11(13)6-5-10(12)4-2-3-7-14/h2,4-6,8H,3,7,14H2,1H3
InChIKeyBJILWDVQJFSISJ-UHFFFAOYSA-N
XLogP2.39
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

S-[3-(2-acetyl-4-fluorophenyl)prop-2-enyl] ethanethioate
CID 169457510
1-[4-fluoro-2-(4-hydroxybut-1-enyl)phenyl]ethanone
CID 170476850
1-[4-(4-aminobut-1-enyl)-3-chlorophenyl]ethanone
CID 170487216
2-(4-aminobut-1-enyl)-5-chlorobenzoic acid
CID 170487176
2-(4-aminobut-1-enyl)-5-bromobenzoic acid
CID 170487997
2-(4-acetamidobut-1-enyl)-4-fluorobenzamide
CID 170489130
N-[4-[2-(aminomethyl)-5-fluorophenyl]but-3-enyl]acetamide
CID 170488656
1-(2-bromo-5-fluorophenyl)ethanone
CID 22736080
4-(2,4,5-trifluorophenyl)but-3-en-1-amine
CID 170486760
1-[3-(4-aminobut-1-enyl)-4-methoxyphenyl]ethanone
CID 170487445
3-(2,5-difluorophenyl)prop-2-en-1-amine
CID 76997167
2-(4-acetylsulfanylbut-1-enyl)-4-fluorobenzoic acid
CID 170480370

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-aminobut-1-enyl)-5-fluorophenyl]ethanone?
The IUPAC name of 1-[2-(4-aminobut-1-enyl)-5-fluorophenyl]ethanone (CID 170487221) is 1-[2-(4-aminobut-1-enyl)-5-fluorophenyl]ethanone.
What is the SMILES notation for 1-[2-(4-aminobut-1-enyl)-5-fluorophenyl]ethanone?
The canonical SMILES for 1-[2-(4-aminobut-1-enyl)-5-fluorophenyl]ethanone is CC(=O)c1cc(F)ccc1C=CCCN.
What is the InChIKey of 1-[2-(4-aminobut-1-enyl)-5-fluorophenyl]ethanone?
The InChIKey is BJILWDVQJFSISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO/c1-9(15)12-8-11(13)6-5-10(12)4-2-3-7-14/h2,4-6,8H,3,7,14H2,1H3.
What are the key properties of 1-[2-(4-aminobut-1-enyl)-5-fluorophenyl]ethanone?
1-[2-(4-aminobut-1-enyl)-5-fluorophenyl]ethanone has a molecular weight of 207.25 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-aminobut-1-enyl)-5-fluorophenyl]ethanone is sourced from PubChem (CID 170487221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).