3-amino-1-(4-fluorophenyl)hex-5-en-2-one

C12H14FNO — CID 116606869

IUPAC3-amino-1-(4-fluorophenyl)hex-5-en-2-one
SMILESC=CCC(N)C(=O)Cc1ccc(F)cc1
InChIInChI=1S/C12H14FNO/c1-2-3-11(14)12(15)8-9-4-6-10(13)7-5-9/h2,4-7,11H,1,3,8,14H2
InChIKeyFZZMRWKDFOVCKD-UHFFFAOYSA-N
MW207.25 g/mol
LogP1.84
Rot. Bonds5

About 3-amino-1-(4-fluorophenyl)hex-5-en-2-one

3-amino-1-(4-fluorophenyl)hex-5-en-2-one (PubChem CID 116606869) has the molecular formula C12H14FNO and a molecular weight of 207.25 g/mol. Its IUPAC name is 3-amino-1-(4-fluorophenyl)hex-5-en-2-one.

Molecular Properties

Compound Name3-amino-1-(4-fluorophenyl)hex-5-en-2-one
PubChem CID116606869
Molecular FormulaC12H14FNO
Molecular Weight207.25 g/mol
Exact Mass207.11
IUPAC Name3-amino-1-(4-fluorophenyl)hex-5-en-2-one
SMILESC=CCC(N)C(=O)Cc1ccc(F)cc1
InChIInChI=1S/C12H14FNO/c1-2-3-11(14)12(15)8-9-4-6-10(13)7-5-9/h2,4-7,11H,1,3,8,14H2
InChIKeyFZZMRWKDFOVCKD-UHFFFAOYSA-N
XLogP1.84
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 ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-amino-1-(4-hydroxyphenyl)hex-5-en-2-one
CID 116607002
3-amino-1-(2-chloro-4-fluorophenyl)hex-5-en-2-one
CID 116606977
3-amino-1-(3,5-dimethylphenyl)hex-5-en-2-one
CID 116606800
2-[(4-fluorophenyl)methoxy]pent-4-enamide
CID 90939043
1-(4-fluorophenyl)pent-4-en-2-one
CID 61380162
2-amino-1-(3,5-difluorophenyl)pent-4-en-1-one
CID 116607060
2-amino-1-(2,5-difluorophenyl)pent-4-en-1-one
CID 116606859
2-amino-1-(2,4-difluorophenyl)pent-4-en-1-one
CID 116606900
prop-2-enyl 2-amino-3-(4-fluorophenyl)propanoate;hydrochloride
CID 174107784
1-(4-fluorophenyl)but-3-en-2-one
CID 21099291
3-amino-1-(5-bromo-3-pyridinyl)hex-5-en-2-one
CID 116607112
ethyl (2S)-2-[(4-fluorophenyl)methyl]pent-4-enoate
CID 125467960

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(4-fluorophenyl)hex-5-en-2-one?
The IUPAC name of 3-amino-1-(4-fluorophenyl)hex-5-en-2-one (CID 116606869) is 3-amino-1-(4-fluorophenyl)hex-5-en-2-one.
What is the SMILES notation for 3-amino-1-(4-fluorophenyl)hex-5-en-2-one?
The canonical SMILES for 3-amino-1-(4-fluorophenyl)hex-5-en-2-one is C=CCC(N)C(=O)Cc1ccc(F)cc1.
What is the InChIKey of 3-amino-1-(4-fluorophenyl)hex-5-en-2-one?
The InChIKey is FZZMRWKDFOVCKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO/c1-2-3-11(14)12(15)8-9-4-6-10(13)7-5-9/h2,4-7,11H,1,3,8,14H2.
What are the key properties of 3-amino-1-(4-fluorophenyl)hex-5-en-2-one?
3-amino-1-(4-fluorophenyl)hex-5-en-2-one has a molecular weight of 207.25 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(4-fluorophenyl)hex-5-en-2-one is sourced from PubChem (CID 116606869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).