1-(4-bromo-2-fluorophenyl)-N-methyl-4-(oxolan-2-yl)butan-2-amine

C15H21BrFNO — CID 115844482

IUPAC1-(4-bromo-2-fluorophenyl)-N-methyl-4-(oxolan-2-yl)butan-2-amine
SMILESCNC(CCC1CCCO1)Cc1ccc(Br)cc1F
InChIInChI=1S/C15H21BrFNO/c1-18-13(6-7-14-3-2-8-19-14)9-11-4-5-12(16)10-15(11)17/h4-5,10,13-14,18H,2-3,6-9H2,1H3
InChIKeyZMZYMMBPCBLJPK-UHFFFAOYSA-N
MW330.24 g/mol
LogP3.68
Rot. Bonds6

About 1-(4-bromo-2-fluorophenyl)-N-methyl-4-(oxolan-2-yl)butan-2-amine

1-(4-bromo-2-fluorophenyl)-N-methyl-4-(oxolan-2-yl)butan-2-amine (PubChem CID 115844482) has the molecular formula C15H21BrFNO and a molecular weight of 330.24 g/mol. Its IUPAC name is 1-(4-bromo-2-fluorophenyl)-N-methyl-4-(oxolan-2-yl)butan-2-amine.

Molecular Properties

Compound Name1-(4-bromo-2-fluorophenyl)-N-methyl-4-(oxolan-2-yl)butan-2-amine
PubChem CID115844482
Molecular FormulaC15H21BrFNO
Molecular Weight330.24 g/mol
Exact Mass329.08
IUPAC Name1-(4-bromo-2-fluorophenyl)-N-methyl-4-(oxolan-2-yl)butan-2-amine
SMILESCNC(CCC1CCCO1)Cc1ccc(Br)cc1F
InChIInChI=1S/C15H21BrFNO/c1-18-13(6-7-14-3-2-8-19-14)9-11-4-5-12(16)10-15(11)17/h4-5,10,13-14,18H,2-3,6-9H2,1H3
InChIKeyZMZYMMBPCBLJPK-UHFFFAOYSA-N
XLogP3.68
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.24
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-bromo-2-methoxyphenyl)-N-methyl-4-(oxolan-2-yl)butan-2-amine
CID 115816968
1-(2-bromo-3-fluorophenyl)-N-methyl-4-(oxolan-2-yl)butan-2-amine
CID 105020405
1-(2-bromo-5-fluorophenyl)-N-methyl-4-(oxolan-2-yl)butan-2-amine
CID 115843578
1-(4-chloro-2-fluorophenyl)-N-ethyl-4-(oxolan-2-yl)butan-2-amine
CID 105055271
1-(3-fluorophenyl)-N-methyl-4-(oxolan-2-yl)butan-2-amine
CID 65164492
1-(3-chloro-2-fluorophenyl)-N-methyl-4-(oxolan-2-yl)butan-2-amine
CID 82805857
1-(4-bromo-2-chlorophenyl)-4-(oxolan-2-yl)-N-propylbutan-2-amine
CID 105037671
1-(3,5-difluorophenyl)-N-methyl-4-(oxan-2-yl)butan-2-amine
CID 105412438
1-(4-bromo-2,6-difluorophenyl)-N-methyl-4-(oxolan-2-yl)butan-1-amine
CID 104993350
1-(2,3-difluorophenyl)-N-methyl-5-(oxolan-2-yl)pentan-2-amine
CID 104993032
4-(4-bromo-2-fluorophenyl)-1-N,1-N,3-N-trimethylbutane-1,3-diamine
CID 115346335
N-ethyl-1-(4-fluoro-2-methylphenyl)-4-(oxolan-2-yl)butan-2-amine
CID 105050994

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-fluorophenyl)-N-methyl-4-(oxolan-2-yl)butan-2-amine?
The IUPAC name of 1-(4-bromo-2-fluorophenyl)-N-methyl-4-(oxolan-2-yl)butan-2-amine (CID 115844482) is 1-(4-bromo-2-fluorophenyl)-N-methyl-4-(oxolan-2-yl)butan-2-amine.
What is the SMILES notation for 1-(4-bromo-2-fluorophenyl)-N-methyl-4-(oxolan-2-yl)butan-2-amine?
The canonical SMILES for 1-(4-bromo-2-fluorophenyl)-N-methyl-4-(oxolan-2-yl)butan-2-amine is CNC(CCC1CCCO1)Cc1ccc(Br)cc1F.
What is the InChIKey of 1-(4-bromo-2-fluorophenyl)-N-methyl-4-(oxolan-2-yl)butan-2-amine?
The InChIKey is ZMZYMMBPCBLJPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrFNO/c1-18-13(6-7-14-3-2-8-19-14)9-11-4-5-12(16)10-15(11)17/h4-5,10,13-14,18H,2-3,6-9H2,1H3.
What are the key properties of 1-(4-bromo-2-fluorophenyl)-N-methyl-4-(oxolan-2-yl)butan-2-amine?
1-(4-bromo-2-fluorophenyl)-N-methyl-4-(oxolan-2-yl)butan-2-amine has a molecular weight of 330.24 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-fluorophenyl)-N-methyl-4-(oxolan-2-yl)butan-2-amine is sourced from PubChem (CID 115844482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).