1-(3-bromo-2,6-difluorophenyl)-4-(2,2-difluoroethoxy)-N-methylbutan-2-amine

C13H16BrF4NO — CID 106268855

IUPAC1-(3-bromo-2,6-difluorophenyl)-4-(2,2-difluoroethoxy)-N-methylbutan-2-amine
SMILESCNC(CCOCC(F)F)Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C13H16BrF4NO/c1-19-8(4-5-20-7-12(16)17)6-9-11(15)3-2-10(14)13(9)18/h2-3,8,12,19H,4-7H2,1H3
InChIKeyLAUPBOSZZJRUAD-UHFFFAOYSA-N
MW358.17 g/mol
LogP3.53
Rot. Bonds8

About 1-(3-bromo-2,6-difluorophenyl)-4-(2,2-difluoroethoxy)-N-methylbutan-2-amine

1-(3-bromo-2,6-difluorophenyl)-4-(2,2-difluoroethoxy)-N-methylbutan-2-amine (PubChem CID 106268855) has the molecular formula C13H16BrF4NO and a molecular weight of 358.17 g/mol. Its IUPAC name is 1-(3-bromo-2,6-difluorophenyl)-4-(2,2-difluoroethoxy)-N-methylbutan-2-amine.

Molecular Properties

Compound Name1-(3-bromo-2,6-difluorophenyl)-4-(2,2-difluoroethoxy)-N-methylbutan-2-amine
PubChem CID106268855
Molecular FormulaC13H16BrF4NO
Molecular Weight358.17 g/mol
Exact Mass357.04
IUPAC Name1-(3-bromo-2,6-difluorophenyl)-4-(2,2-difluoroethoxy)-N-methylbutan-2-amine
SMILESCNC(CCOCC(F)F)Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C13H16BrF4NO/c1-19-8(4-5-20-7-12(16)17)6-9-11(15)3-2-10(14)13(9)18/h2-3,8,12,19H,4-7H2,1H3
InChIKeyLAUPBOSZZJRUAD-UHFFFAOYSA-N
XLogP3.53
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.17
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(3-bromo-2,6-difluorophenyl)-3-methoxy-N-methylpropan-2-amine
CID 106267048
1-(3-bromo-2,6-difluorophenyl)-5-ethoxy-N-methylpentan-2-amine
CID 106273617
1-(3-bromo-2,6-difluorophenyl)-N-methylhexan-2-amine
CID 114166237
4-(2,2-difluoroethoxy)-1-(2,5-difluorophenyl)-N-methylbutan-2-amine
CID 103149150
[1-(3-bromo-2,6-difluorophenyl)-3-propoxypropan-2-yl]hydrazine
CID 106270835
1-(3-bromo-2,6-difluorophenyl)-3-propoxy-N-propylpropan-2-amine
CID 106267109
1-(2,4-dichlorophenyl)-4-(2,2-difluoroethoxy)-N-methylbutan-2-amine
CID 103149314
4-(2,2-difluoroethoxy)-1-(3-fluoro-4-methoxyphenyl)-N-methylbutan-2-amine
CID 103149423
1-(3-bromo-2,6-difluorophenyl)-N-methyl-3-(thian-4-yl)propan-2-amine
CID 106274149
1-(3-bromo-2,6-difluorophenyl)-3-(cyclohexen-1-yl)-N-methylpropan-2-amine
CID 106268466
1-(3-bromo-2,6-difluorophenyl)-N-methyl-5-thiophen-2-ylpentan-2-amine
CID 106274231
3-(3-bromo-2,6-difluorophenyl)-1,1-dimethoxy-N-methylpropan-2-amine
CID 106268006

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2,6-difluorophenyl)-4-(2,2-difluoroethoxy)-N-methylbutan-2-amine?
The IUPAC name of 1-(3-bromo-2,6-difluorophenyl)-4-(2,2-difluoroethoxy)-N-methylbutan-2-amine (CID 106268855) is 1-(3-bromo-2,6-difluorophenyl)-4-(2,2-difluoroethoxy)-N-methylbutan-2-amine.
What is the SMILES notation for 1-(3-bromo-2,6-difluorophenyl)-4-(2,2-difluoroethoxy)-N-methylbutan-2-amine?
The canonical SMILES for 1-(3-bromo-2,6-difluorophenyl)-4-(2,2-difluoroethoxy)-N-methylbutan-2-amine is CNC(CCOCC(F)F)Cc1c(F)ccc(Br)c1F.
What is the InChIKey of 1-(3-bromo-2,6-difluorophenyl)-4-(2,2-difluoroethoxy)-N-methylbutan-2-amine?
The InChIKey is LAUPBOSZZJRUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrF4NO/c1-19-8(4-5-20-7-12(16)17)6-9-11(15)3-2-10(14)13(9)18/h2-3,8,12,19H,4-7H2,1H3.
What are the key properties of 1-(3-bromo-2,6-difluorophenyl)-4-(2,2-difluoroethoxy)-N-methylbutan-2-amine?
1-(3-bromo-2,6-difluorophenyl)-4-(2,2-difluoroethoxy)-N-methylbutan-2-amine has a molecular weight of 358.17 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2,6-difluorophenyl)-4-(2,2-difluoroethoxy)-N-methylbutan-2-amine is sourced from PubChem (CID 106268855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).