4-amino-1-(2-bromo-5-fluorophenyl)-4-cyclopropylbutan-2-one

C13H15BrFNO — CID 116608732

IUPAC4-amino-1-(2-bromo-5-fluorophenyl)-4-cyclopropylbutan-2-one
SMILESNC(CC(=O)Cc1cc(F)ccc1Br)C1CC1
InChIInChI=1S/C13H15BrFNO/c14-12-4-3-10(15)5-9(12)6-11(17)7-13(16)8-1-2-8/h3-5,8,13H,1-2,6-7,16H2
InChIKeyFEBFEGQKBXQQGO-UHFFFAOYSA-N
MW300.17 g/mol
LogP2.83
Rot. Bonds5

About 4-amino-1-(2-bromo-5-fluorophenyl)-4-cyclopropylbutan-2-one

4-amino-1-(2-bromo-5-fluorophenyl)-4-cyclopropylbutan-2-one (PubChem CID 116608732) has the molecular formula C13H15BrFNO and a molecular weight of 300.17 g/mol. Its IUPAC name is 4-amino-1-(2-bromo-5-fluorophenyl)-4-cyclopropylbutan-2-one.

Molecular Properties

Compound Name4-amino-1-(2-bromo-5-fluorophenyl)-4-cyclopropylbutan-2-one
PubChem CID116608732
Molecular FormulaC13H15BrFNO
Molecular Weight300.17 g/mol
Exact Mass299.03
IUPAC Name4-amino-1-(2-bromo-5-fluorophenyl)-4-cyclopropylbutan-2-one
SMILESNC(CC(=O)Cc1cc(F)ccc1Br)C1CC1
InChIInChI=1S/C13H15BrFNO/c14-12-4-3-10(15)5-9(12)6-11(17)7-13(16)8-1-2-8/h3-5,8,13H,1-2,6-7,16H2
InChIKeyFEBFEGQKBXQQGO-UHFFFAOYSA-N
XLogP2.83
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.17
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2-bromo-5-fluorophenyl)-1-cyclopropylbutan-1-amine
CID 64505589
4-amino-1-(4-chloro-2-fluorophenyl)-4-cyclopropylbutan-2-one
CID 114863568
1-(2-bromo-5-fluorophenyl)-3-chloropropan-2-one
CID 118843600
4-amino-1-(4-bromothiophen-2-yl)-4-cyclopropylbutan-2-one
CID 116608847
1-(azetidin-3-yl)-3-(2-bromo-5-fluorophenyl)propan-2-one
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4-amino-4-cyclopropyl-1-pyridin-4-ylbutan-2-one
CID 116608929
1-(2-bromo-5-fluorophenyl)-3-(3-fluorophenyl)propan-2-one
CID 62621730
3-(2-bromo-5-fluorophenyl)-1-cyclohexyl-1-methoxypropan-2-one
CID 116750878
3-(2-bromo-5-fluorophenyl)-1-cyclopropyl-1-methoxypropan-2-amine
CID 116721854
2-(2-bromo-5-fluorophenyl)-1-(oxolan-3-yl)ethanamine
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2-[(2-bromo-5-fluorophenyl)methyl]cyclobutan-1-amine
CID 81015031
3-(2-bromo-5-fluorophenyl)-2-fluoropropanoic acid
CID 130820076

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(2-bromo-5-fluorophenyl)-4-cyclopropylbutan-2-one?
The IUPAC name of 4-amino-1-(2-bromo-5-fluorophenyl)-4-cyclopropylbutan-2-one (CID 116608732) is 4-amino-1-(2-bromo-5-fluorophenyl)-4-cyclopropylbutan-2-one.
What is the SMILES notation for 4-amino-1-(2-bromo-5-fluorophenyl)-4-cyclopropylbutan-2-one?
The canonical SMILES for 4-amino-1-(2-bromo-5-fluorophenyl)-4-cyclopropylbutan-2-one is NC(CC(=O)Cc1cc(F)ccc1Br)C1CC1.
What is the InChIKey of 4-amino-1-(2-bromo-5-fluorophenyl)-4-cyclopropylbutan-2-one?
The InChIKey is FEBFEGQKBXQQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFNO/c14-12-4-3-10(15)5-9(12)6-11(17)7-13(16)8-1-2-8/h3-5,8,13H,1-2,6-7,16H2.
What are the key properties of 4-amino-1-(2-bromo-5-fluorophenyl)-4-cyclopropylbutan-2-one?
4-amino-1-(2-bromo-5-fluorophenyl)-4-cyclopropylbutan-2-one has a molecular weight of 300.17 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(2-bromo-5-fluorophenyl)-4-cyclopropylbutan-2-one is sourced from PubChem (CID 116608732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).