1-(4-bromo-2,6-difluorophenyl)-N-methyl-4-(oxolan-2-yl)butan-1-amine

C15H20BrF2NO — CID 104993350

IUPAC1-(4-bromo-2,6-difluorophenyl)-N-methyl-4-(oxolan-2-yl)butan-1-amine
SMILESCNC(CCCC1CCCO1)c1c(F)cc(Br)cc1F
InChIInChI=1S/C15H20BrF2NO/c1-19-14(6-2-4-11-5-3-7-20-11)15-12(17)8-10(16)9-13(15)18/h8-9,11,14,19H,2-7H2,1H3
InChIKeyVRWGWNLIICXBML-UHFFFAOYSA-N
MW348.23 g/mol
LogP4.34
Rot. Bonds6

About 1-(4-bromo-2,6-difluorophenyl)-N-methyl-4-(oxolan-2-yl)butan-1-amine

1-(4-bromo-2,6-difluorophenyl)-N-methyl-4-(oxolan-2-yl)butan-1-amine (PubChem CID 104993350) has the molecular formula C15H20BrF2NO and a molecular weight of 348.23 g/mol. Its IUPAC name is 1-(4-bromo-2,6-difluorophenyl)-N-methyl-4-(oxolan-2-yl)butan-1-amine.

Molecular Properties

Compound Name1-(4-bromo-2,6-difluorophenyl)-N-methyl-4-(oxolan-2-yl)butan-1-amine
PubChem CID104993350
Molecular FormulaC15H20BrF2NO
Molecular Weight348.23 g/mol
Exact Mass347.07
IUPAC Name1-(4-bromo-2,6-difluorophenyl)-N-methyl-4-(oxolan-2-yl)butan-1-amine
SMILESCNC(CCCC1CCCO1)c1c(F)cc(Br)cc1F
InChIInChI=1S/C15H20BrF2NO/c1-19-14(6-2-4-11-5-3-7-20-11)15-12(17)8-10(16)9-13(15)18/h8-9,11,14,19H,2-7H2,1H3
InChIKeyVRWGWNLIICXBML-UHFFFAOYSA-N
XLogP4.34
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.23
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-bromo-5-chlorophenyl)-N-methyl-4-(oxolan-2-yl)butan-1-amine
CID 107946066
1-(4-chloro-2-fluorophenyl)-N-methyl-4-(oxolan-2-yl)butan-1-amine
CID 65164563
[1-(3,5-dibromophenyl)-4-(oxolan-2-yl)butyl]hydrazine
CID 114023446
1-(4-bromo-2-methoxyphenyl)-N-methyl-4-(oxolan-2-yl)butan-1-amine
CID 104993158
1-(2-fluoro-4-methoxyphenyl)-N-methyl-4-(oxolan-2-yl)butan-1-amine
CID 81304740
1-(2-fluoro-3-methylphenyl)-N-methyl-4-(oxolan-2-yl)butan-1-amine
CID 104993224
1-(4-bromo-2-fluorophenyl)-N-methyl-4-(oxolan-2-yl)butan-2-amine
CID 115844482
1-(4-fluoro-2,6-dimethylphenyl)-N-methyl-3-(oxan-2-yl)propan-1-amine
CID 106877800
1-(3-bromo-5-chlorophenyl)-N-methyl-3-(oxolan-2-yl)propan-1-amine
CID 107946074
1-(4-bromophenyl)-N-methyl-3-(oxolan-2-yl)propan-1-amine
CID 65154712
N-ethyl-3-(oxolan-2-yl)-1-(2,4,6-trifluorophenyl)propan-1-amine
CID 65156525
N-methyl-4-(oxolan-2-yl)-1-[2-(trifluoromethyl)phenyl]butan-1-amine
CID 104993115

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,6-difluorophenyl)-N-methyl-4-(oxolan-2-yl)butan-1-amine?
The IUPAC name of 1-(4-bromo-2,6-difluorophenyl)-N-methyl-4-(oxolan-2-yl)butan-1-amine (CID 104993350) is 1-(4-bromo-2,6-difluorophenyl)-N-methyl-4-(oxolan-2-yl)butan-1-amine.
What is the SMILES notation for 1-(4-bromo-2,6-difluorophenyl)-N-methyl-4-(oxolan-2-yl)butan-1-amine?
The canonical SMILES for 1-(4-bromo-2,6-difluorophenyl)-N-methyl-4-(oxolan-2-yl)butan-1-amine is CNC(CCCC1CCCO1)c1c(F)cc(Br)cc1F.
What is the InChIKey of 1-(4-bromo-2,6-difluorophenyl)-N-methyl-4-(oxolan-2-yl)butan-1-amine?
The InChIKey is VRWGWNLIICXBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrF2NO/c1-19-14(6-2-4-11-5-3-7-20-11)15-12(17)8-10(16)9-13(15)18/h8-9,11,14,19H,2-7H2,1H3.
What are the key properties of 1-(4-bromo-2,6-difluorophenyl)-N-methyl-4-(oxolan-2-yl)butan-1-amine?
1-(4-bromo-2,6-difluorophenyl)-N-methyl-4-(oxolan-2-yl)butan-1-amine has a molecular weight of 348.23 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,6-difluorophenyl)-N-methyl-4-(oxolan-2-yl)butan-1-amine is sourced from PubChem (CID 104993350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).