3-(4-chlorophenyl)-4-(2-fluoroethylamino)butan-2-one;ethane

C14H21ClFNO — CID 143607405

IUPAC3-(4-chlorophenyl)-4-(2-fluoroethylamino)butan-2-one;ethane
SMILESCC.CC(=O)C(CNCCF)c1ccc(Cl)cc1
InChIInChI=1S/C12H15ClFNO.C2H6/c1-9(16)12(8-15-7-6-14)10-2-4-11(13)5-3-10;1-2/h2-5,12,15H,6-8H2,1H3;1-2H3
InChIKeyMRDVSGXVRDBQBA-UHFFFAOYSA-N
MW273.78 g/mol
LogP3.60
Rot. Bonds6

About 3-(4-chlorophenyl)-4-(2-fluoroethylamino)butan-2-one;ethane

3-(4-chlorophenyl)-4-(2-fluoroethylamino)butan-2-one;ethane (PubChem CID 143607405) has the molecular formula C14H21ClFNO and a molecular weight of 273.78 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-(2-fluoroethylamino)butan-2-one;ethane.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-(2-fluoroethylamino)butan-2-one;ethane
PubChem CID143607405
Molecular FormulaC14H21ClFNO
Molecular Weight273.78 g/mol
Exact Mass273.13
IUPAC Name3-(4-chlorophenyl)-4-(2-fluoroethylamino)butan-2-one;ethane
SMILESCC.CC(=O)C(CNCCF)c1ccc(Cl)cc1
InChIInChI=1S/C12H15ClFNO.C2H6/c1-9(16)12(8-15-7-6-14)10-2-4-11(13)5-3-10;1-2/h2-5,12,15H,6-8H2,1H3;1-2H3
InChIKeyMRDVSGXVRDBQBA-UHFFFAOYSA-N
XLogP3.60
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.78
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(4-chlorophenyl)-3-(2-fluoroethylamino)propanamide
CID 87430250
3-(4-chlorophenyl)-4-(2-methoxyethylamino)butan-2-one;ethane
CID 143607230
(2S)-2-(4-chlorophenyl)-N-(2-fluoroethyl)-4-methyl-3-methylidenepentan-1-amine
CID 87141524
3-(4-chlorophenyl)-4-[(4-hydroxycyclohexyl)amino]butan-2-one
CID 70309544
2-[[(3R)-3-(4-chlorophenyl)-4-oxopentyl]amino]-N,N-dimethylacetamide
CID 71126533
2-(4-chlorophenyl)-4-fluorobutanoic acid
CID 80694462
(3R)-3-(4-chlorophenyl)-4-phenylbutan-2-one
CID 125485256
methyl 2-(4-chlorophenyl)-3-(2,2,2-trifluoroethylamino)propanoate
CID 66617993
3-(4-chlorophenyl)-4-(4,4-difluoropiperidin-1-yl)butan-2-one;ethane
CID 143606919
2-(4-chlorophenyl)-3-[(2-hydroxy-2-methylpropyl)amino]propanoic acid
CID 68626161
2-(4-chlorophenyl)-3-(2-fluoroethylamino)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 87076728
4-(cyclopropylmethylamino)-3-[4-(trifluoromethyl)phenyl]butan-2-one;ethane
CID 143607227

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-(2-fluoroethylamino)butan-2-one;ethane?
The IUPAC name of 3-(4-chlorophenyl)-4-(2-fluoroethylamino)butan-2-one;ethane (CID 143607405) is 3-(4-chlorophenyl)-4-(2-fluoroethylamino)butan-2-one;ethane.
What is the SMILES notation for 3-(4-chlorophenyl)-4-(2-fluoroethylamino)butan-2-one;ethane?
The canonical SMILES for 3-(4-chlorophenyl)-4-(2-fluoroethylamino)butan-2-one;ethane is CC.CC(=O)C(CNCCF)c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-4-(2-fluoroethylamino)butan-2-one;ethane?
The InChIKey is MRDVSGXVRDBQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO.C2H6/c1-9(16)12(8-15-7-6-14)10-2-4-11(13)5-3-10;1-2/h2-5,12,15H,6-8H2,1H3;1-2H3.
What are the key properties of 3-(4-chlorophenyl)-4-(2-fluoroethylamino)butan-2-one;ethane?
3-(4-chlorophenyl)-4-(2-fluoroethylamino)butan-2-one;ethane has a molecular weight of 273.78 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-(2-fluoroethylamino)butan-2-one;ethane is sourced from PubChem (CID 143607405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).