1-(4-amino-3-fluorophenyl)hex-5-en-1-one

C12H14FNO — CID 116547272

IUPAC1-(4-amino-3-fluorophenyl)hex-5-en-1-one
SMILESC=CCCCC(=O)c1ccc(N)c(F)c1
InChIInChI=1S/C12H14FNO/c1-2-3-4-5-12(15)9-6-7-11(14)10(13)8-9/h2,6-8H,1,3-5,14H2
InChIKeyHKOKTIHTVCTHBR-UHFFFAOYSA-N
MW207.25 g/mol
LogP2.95
Rot. Bonds5

About 1-(4-amino-3-fluorophenyl)hex-5-en-1-one

1-(4-amino-3-fluorophenyl)hex-5-en-1-one (PubChem CID 116547272) has the molecular formula C12H14FNO and a molecular weight of 207.25 g/mol. Its IUPAC name is 1-(4-amino-3-fluorophenyl)hex-5-en-1-one.

Molecular Properties

Compound Name1-(4-amino-3-fluorophenyl)hex-5-en-1-one
PubChem CID116547272
Molecular FormulaC12H14FNO
Molecular Weight207.25 g/mol
Exact Mass207.11
IUPAC Name1-(4-amino-3-fluorophenyl)hex-5-en-1-one
SMILESC=CCCCC(=O)c1ccc(N)c(F)c1
InChIInChI=1S/C12H14FNO/c1-2-3-4-5-12(15)9-6-7-11(14)10(13)8-9/h2,6-8H,1,3-5,14H2
InChIKeyHKOKTIHTVCTHBR-UHFFFAOYSA-N
XLogP2.95
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-amino-3-fluorophenyl)but-3-en-1-one
CID 116547167
1-(4-amino-3-chlorophenyl)oct-7-en-1-one
CID 107010902
1-(4-amino-3-fluorophenyl)-4-ethylsulfonylbutan-1-one
CID 116547249
1-(4-amino-3-bromophenyl)pent-4-en-1-one
CID 116582002
1-(4-fluorophenyl)oct-7-en-1-one
CID 76810289
1-(4-fluorophenyl)oct-7-en-1-one
CID 58518883
methyl 4-(4-amino-3-fluorophenyl)-4-oxobutanoate
CID 20536405
1-(4-amino-3-fluorophenyl)-3-phenylpropan-1-one
CID 116547242
1-(4-amino-3-fluorophenyl)-2-(4-hydroxyphenyl)ethanone
CID 116547280
1-(3-fluoro-4-methoxyphenyl)pent-4-en-1-one
CID 146006736
4-amino-1-(3,4-difluorophenyl)butan-1-one
CID 82341709
1-(4-tert-butylphenyl)hex-5-en-1-one
CID 114974758

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3-fluorophenyl)hex-5-en-1-one?
The IUPAC name of 1-(4-amino-3-fluorophenyl)hex-5-en-1-one (CID 116547272) is 1-(4-amino-3-fluorophenyl)hex-5-en-1-one.
What is the SMILES notation for 1-(4-amino-3-fluorophenyl)hex-5-en-1-one?
The canonical SMILES for 1-(4-amino-3-fluorophenyl)hex-5-en-1-one is C=CCCCC(=O)c1ccc(N)c(F)c1.
What is the InChIKey of 1-(4-amino-3-fluorophenyl)hex-5-en-1-one?
The InChIKey is HKOKTIHTVCTHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO/c1-2-3-4-5-12(15)9-6-7-11(14)10(13)8-9/h2,6-8H,1,3-5,14H2.
What are the key properties of 1-(4-amino-3-fluorophenyl)hex-5-en-1-one?
1-(4-amino-3-fluorophenyl)hex-5-en-1-one has a molecular weight of 207.25 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3-fluorophenyl)hex-5-en-1-one is sourced from PubChem (CID 116547272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).