3-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-3,3-difluoro-N-methylpropan-1-amine

C14H20BrF2NO — CID 116838749

IUPAC3-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-3,3-difluoro-N-methylpropan-1-amine
SMILESCNCCC(F)(F)c1c(C)c(Br)c(C)c(C)c1OC
InChIInChI=1S/C14H20BrF2NO/c1-8-9(2)13(19-5)11(10(3)12(8)15)14(16,17)6-7-18-4/h18H,6-7H2,1-5H3
InChIKeyGVIOAHWECBMDKS-UHFFFAOYSA-N
MW336.22 g/mol
LogP4.08
Rot. Bonds5

About 3-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-3,3-difluoro-N-methylpropan-1-amine

3-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-3,3-difluoro-N-methylpropan-1-amine (PubChem CID 116838749) has the molecular formula C14H20BrF2NO and a molecular weight of 336.22 g/mol. Its IUPAC name is 3-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-3,3-difluoro-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-3,3-difluoro-N-methylpropan-1-amine
PubChem CID116838749
Molecular FormulaC14H20BrF2NO
Molecular Weight336.22 g/mol
Exact Mass335.07
IUPAC Name3-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-3,3-difluoro-N-methylpropan-1-amine
SMILESCNCCC(F)(F)c1c(C)c(Br)c(C)c(C)c1OC
InChIInChI=1S/C14H20BrF2NO/c1-8-9(2)13(19-5)11(10(3)12(8)15)14(16,17)6-7-18-4/h18H,6-7H2,1-5H3
InChIKeyGVIOAHWECBMDKS-UHFFFAOYSA-N
XLogP4.08
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.22
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-bromo-3-(1,1-difluoropropyl)-4-methoxy-2,5,6-trimethylbenzene
CID 116841345
1-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-1,1-difluoro-2-methylpropan-2-amine
CID 116839475
4-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-3,3-dimethylbutan-1-amine
CID 116925185
2-(5-bromo-2-methoxy-3,4,6-trimethylanilino)ethanol
CID 115216070
5-bromo-N-(hydrazinylmethyl)-2-methoxy-N,3,4,6-tetramethylaniline
CID 115260712
5-bromo-N-(chloromethyl)-2-methoxy-3,4,6-trimethylaniline
CID 115262775
1-bromo-4-methoxy-3-(methoxymethyl)-2,5,6-trimethylbenzene
CID 116932278
2-(3-bromo-4-fluoro-2-methoxyphenyl)-N-methylethanamine
CID 83902051
N'-[(5-bromo-2-methoxy-3,4,6-trimethylphenyl)methyl]ethane-1,2-diamine
CID 115195356
2-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-N-(chloromethyl)ethanamine
CID 115263438
5-bromo-N-(3-chloropropyl)-2-methoxy-3,4,6-trimethylaniline
CID 115215467
1-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-2-chloro-N-methylethanamine
CID 116952703

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-3,3-difluoro-N-methylpropan-1-amine?
The IUPAC name of 3-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-3,3-difluoro-N-methylpropan-1-amine (CID 116838749) is 3-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-3,3-difluoro-N-methylpropan-1-amine.
What is the SMILES notation for 3-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-3,3-difluoro-N-methylpropan-1-amine?
The canonical SMILES for 3-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-3,3-difluoro-N-methylpropan-1-amine is CNCCC(F)(F)c1c(C)c(Br)c(C)c(C)c1OC.
What is the InChIKey of 3-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-3,3-difluoro-N-methylpropan-1-amine?
The InChIKey is GVIOAHWECBMDKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrF2NO/c1-8-9(2)13(19-5)11(10(3)12(8)15)14(16,17)6-7-18-4/h18H,6-7H2,1-5H3.
What are the key properties of 3-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-3,3-difluoro-N-methylpropan-1-amine?
3-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-3,3-difluoro-N-methylpropan-1-amine has a molecular weight of 336.22 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-3,3-difluoro-N-methylpropan-1-amine is sourced from PubChem (CID 116838749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).