(Z,2S)-2-amino-1-(3-fluorophenyl)-4-methylhex-4-en-3-one;ethane;molecular hydrogen

C15H24FNO — CID 177211939

IUPAC(Z,2S)-2-amino-1-(3-fluorophenyl)-4-methylhex-4-en-3-one;ethane;molecular hydrogen
SMILESC/C=C(/C)C(=O)[C@@H](N)Cc1cccc(F)c1.CC.[H][H]
InChIInChI=1S/C13H16FNO.C2H6.H2/c1-3-9(2)13(16)12(15)8-10-5-4-6-11(14)7-10;1-2;/h3-7,12H,8,15H2,1-2H3;1-2H3;1H/b9-3-;;/t12-;;/m0../s1
InChIKeyBQLSAUFKNLCTQV-QMZMPOHLSA-N
MW253.36 g/mol
LogP3.50
Rot. Bonds4

About (Z,2S)-2-amino-1-(3-fluorophenyl)-4-methylhex-4-en-3-one;ethane;molecular hydrogen

(Z,2S)-2-amino-1-(3-fluorophenyl)-4-methylhex-4-en-3-one;ethane;molecular hydrogen (PubChem CID 177211939) has the molecular formula C15H24FNO and a molecular weight of 253.36 g/mol. Its IUPAC name is (Z,2S)-2-amino-1-(3-fluorophenyl)-4-methylhex-4-en-3-one;ethane;molecular hydrogen.

Molecular Properties

Compound Name(Z,2S)-2-amino-1-(3-fluorophenyl)-4-methylhex-4-en-3-one;ethane;molecular hydrogen
PubChem CID177211939
Molecular FormulaC15H24FNO
Molecular Weight253.36 g/mol
Exact Mass253.18
IUPAC Name(Z,2S)-2-amino-1-(3-fluorophenyl)-4-methylhex-4-en-3-one;ethane;molecular hydrogen
SMILESC/C=C(/C)C(=O)[C@@H](N)Cc1cccc(F)c1.CC.[H][H]
InChIInChI=1S/C13H16FNO.C2H6.H2/c1-3-9(2)13(16)12(15)8-10-5-4-6-11(14)7-10;1-2;/h3-7,12H,8,15H2,1-2H3;1-2H3;1H/b9-3-;;/t12-;;/m0../s1
InChIKeyBQLSAUFKNLCTQV-QMZMPOHLSA-N
XLogP3.50
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.36
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-3-(3-fluorophenyl)propanamide
CID 102314592
propan-2-yl (2S)-2-amino-3-(3-fluorophenyl)propanoate
CID 67419664
2-bromo-3-(3-fluorophenyl)propanamide
CID 104512961
2-amino-3-(3-fluorophenyl)-N',N'-dimethylpropanehydrazide
CID 116849968
(2R)-2-amino-3-(3-fluorophenyl)propanoic acid;(2R)-3-(3-fluorophenyl)-2-hydroxypropanoic acid
CID 158153122
2-amino-3-(3-fluorophenyl)propanoic acid;2,2,2-trifluoroacetic acid
CID 155543413
butyl (2R)-2-amino-3-(3-fluorophenyl)propanoate
CID 118369971
benzyl (2S)-2-amino-3-(3-fluorophenyl)propanoate;hydrochloride
CID 90281947
(3R)-4-(3-fluorophenyl)-3-hydrazinylbutan-2-one
CID 139542071
5-(3-fluorophenyl)-4-methylpentan-2-amine
CID 64719620
ethane;1-fluoro-3-(2-methylpropyl)benzene
CID 142079473
(2S)-2-amino-N-[(3-fluorophenyl)methyl]-N-methyl-3-phenylpropanamide
CID 28802517

Frequently Asked Questions

What is the IUPAC name of (Z,2S)-2-amino-1-(3-fluorophenyl)-4-methylhex-4-en-3-one;ethane;molecular hydrogen?
The IUPAC name of (Z,2S)-2-amino-1-(3-fluorophenyl)-4-methylhex-4-en-3-one;ethane;molecular hydrogen (CID 177211939) is (Z,2S)-2-amino-1-(3-fluorophenyl)-4-methylhex-4-en-3-one;ethane;molecular hydrogen.
What is the SMILES notation for (Z,2S)-2-amino-1-(3-fluorophenyl)-4-methylhex-4-en-3-one;ethane;molecular hydrogen?
The canonical SMILES for (Z,2S)-2-amino-1-(3-fluorophenyl)-4-methylhex-4-en-3-one;ethane;molecular hydrogen is C/C=C(/C)C(=O)[C@@H](N)Cc1cccc(F)c1.CC.[H][H].
What is the InChIKey of (Z,2S)-2-amino-1-(3-fluorophenyl)-4-methylhex-4-en-3-one;ethane;molecular hydrogen?
The InChIKey is BQLSAUFKNLCTQV-QMZMPOHLSA-N. The full InChI is InChI=1S/C13H16FNO.C2H6.H2/c1-3-9(2)13(16)12(15)8-10-5-4-6-11(14)7-10;1-2;/h3-7,12H,8,15H2,1-2H3;1-2H3;1H/b9-3-;;/t12-;;/m0../s1.
What are the key properties of (Z,2S)-2-amino-1-(3-fluorophenyl)-4-methylhex-4-en-3-one;ethane;molecular hydrogen?
(Z,2S)-2-amino-1-(3-fluorophenyl)-4-methylhex-4-en-3-one;ethane;molecular hydrogen has a molecular weight of 253.36 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2S)-2-amino-1-(3-fluorophenyl)-4-methylhex-4-en-3-one;ethane;molecular hydrogen is sourced from PubChem (CID 177211939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).