4-amino-1-(4-chloro-2-fluorophenyl)-4-cyclopropylbutan-2-one

C13H15ClFNO — CID 114863568

IUPAC4-amino-1-(4-chloro-2-fluorophenyl)-4-cyclopropylbutan-2-one
SMILESNC(CC(=O)Cc1ccc(Cl)cc1F)C1CC1
InChIInChI=1S/C13H15ClFNO/c14-10-4-3-9(12(15)6-10)5-11(17)7-13(16)8-1-2-8/h3-4,6,8,13H,1-2,5,7,16H2
InChIKeyWXEWTYABDDAQMK-UHFFFAOYSA-N
MW255.72 g/mol
LogP2.72
Rot. Bonds5

About 4-amino-1-(4-chloro-2-fluorophenyl)-4-cyclopropylbutan-2-one

4-amino-1-(4-chloro-2-fluorophenyl)-4-cyclopropylbutan-2-one (PubChem CID 114863568) has the molecular formula C13H15ClFNO and a molecular weight of 255.72 g/mol. Its IUPAC name is 4-amino-1-(4-chloro-2-fluorophenyl)-4-cyclopropylbutan-2-one.

Molecular Properties

Compound Name4-amino-1-(4-chloro-2-fluorophenyl)-4-cyclopropylbutan-2-one
PubChem CID114863568
Molecular FormulaC13H15ClFNO
Molecular Weight255.72 g/mol
Exact Mass255.08
IUPAC Name4-amino-1-(4-chloro-2-fluorophenyl)-4-cyclopropylbutan-2-one
SMILESNC(CC(=O)Cc1ccc(Cl)cc1F)C1CC1
InChIInChI=1S/C13H15ClFNO/c14-10-4-3-9(12(15)6-10)5-11(17)7-13(16)8-1-2-8/h3-4,6,8,13H,1-2,5,7,16H2
InChIKeyWXEWTYABDDAQMK-UHFFFAOYSA-N
XLogP2.72
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.72
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-amino-1-(4-chloro-2-fluorophenyl)hexan-2-one
CID 114863569
4-amino-1-(2-bromo-5-fluorophenyl)-4-cyclopropylbutan-2-one
CID 116608732
1-cyclopropyl-2-(2,4-dichlorophenyl)ethanamine
CID 62602404
(3S)-3-[(4-chloro-2-fluorophenyl)methylamino]-3-(oxan-4-yl)propanamide
CID 99827410
2-(4-chloro-2-fluorophenyl)acetic acid
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1-(4-chloro-2-fluorophenyl)-3-piperidin-4-ylpropan-2-one
CID 114863265
3-(4-chloro-2-fluorophenyl)-1-cyclohexyl-1-hydroxypropan-2-one
CID 103457499
2-(4-chloro-2-fluorophenyl)-N-cyclopropylacetamide
CID 56920036
2-(4-chloro-2-fluorophenyl)-1-cyclohexylethanone
CID 114853673
4-amino-1-(5-chloro-2-fluorophenyl)hexan-2-one
CID 103052461
4-amino-4-cyclopropyl-1-pyridin-4-ylbutan-2-one
CID 116608929
3-(4-chloro-2-fluorophenyl)-2-cyclopropylpropan-1-amine
CID 176776827

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(4-chloro-2-fluorophenyl)-4-cyclopropylbutan-2-one?
The IUPAC name of 4-amino-1-(4-chloro-2-fluorophenyl)-4-cyclopropylbutan-2-one (CID 114863568) is 4-amino-1-(4-chloro-2-fluorophenyl)-4-cyclopropylbutan-2-one.
What is the SMILES notation for 4-amino-1-(4-chloro-2-fluorophenyl)-4-cyclopropylbutan-2-one?
The canonical SMILES for 4-amino-1-(4-chloro-2-fluorophenyl)-4-cyclopropylbutan-2-one is NC(CC(=O)Cc1ccc(Cl)cc1F)C1CC1.
What is the InChIKey of 4-amino-1-(4-chloro-2-fluorophenyl)-4-cyclopropylbutan-2-one?
The InChIKey is WXEWTYABDDAQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFNO/c14-10-4-3-9(12(15)6-10)5-11(17)7-13(16)8-1-2-8/h3-4,6,8,13H,1-2,5,7,16H2.
What are the key properties of 4-amino-1-(4-chloro-2-fluorophenyl)-4-cyclopropylbutan-2-one?
4-amino-1-(4-chloro-2-fluorophenyl)-4-cyclopropylbutan-2-one has a molecular weight of 255.72 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(4-chloro-2-fluorophenyl)-4-cyclopropylbutan-2-one is sourced from PubChem (CID 114863568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).