1-(3-bromo-2,6-difluorophenyl)-4-propoxybutan-2-amine

C13H18BrF2NO — CID 106274256

IUPAC1-(3-bromo-2,6-difluorophenyl)-4-propoxybutan-2-amine
SMILESCCCOCCC(N)Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C13H18BrF2NO/c1-2-6-18-7-5-9(17)8-10-12(15)4-3-11(14)13(10)16/h3-4,9H,2,5-8,17H2,1H3
InChIKeyUUCKLNNUNOJONM-UHFFFAOYSA-N
MW322.19 g/mol
LogP3.41
Rot. Bonds7

About 1-(3-bromo-2,6-difluorophenyl)-4-propoxybutan-2-amine

1-(3-bromo-2,6-difluorophenyl)-4-propoxybutan-2-amine (PubChem CID 106274256) has the molecular formula C13H18BrF2NO and a molecular weight of 322.19 g/mol. Its IUPAC name is 1-(3-bromo-2,6-difluorophenyl)-4-propoxybutan-2-amine.

Molecular Properties

Compound Name1-(3-bromo-2,6-difluorophenyl)-4-propoxybutan-2-amine
PubChem CID106274256
Molecular FormulaC13H18BrF2NO
Molecular Weight322.19 g/mol
Exact Mass321.05
IUPAC Name1-(3-bromo-2,6-difluorophenyl)-4-propoxybutan-2-amine
SMILESCCCOCCC(N)Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C13H18BrF2NO/c1-2-6-18-7-5-9(17)8-10-12(15)4-3-11(14)13(10)16/h3-4,9H,2,5-8,17H2,1H3
InChIKeyUUCKLNNUNOJONM-UHFFFAOYSA-N
XLogP3.41
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.19
LogP ≤ 53.41
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)decan-2-amine
CID 106274012
1-(3-bromo-2,6-difluorophenyl)octan-2-amine
CID 106274291
[1-(3-bromo-2,6-difluorophenyl)-3-propoxypropan-2-yl]hydrazine
CID 106270835
1-(3-bromo-2,6-difluorophenyl)-5,5,5-trifluoropentan-2-amine
CID 106268059
1-(3-bromo-2,6-difluorophenyl)-3-methoxyhexan-2-amine
CID 106268510
1-(3-bromo-2,6-difluorophenyl)-3-propoxy-N-propylpropan-2-amine
CID 106267109
1-(3-bromo-2,6-difluorophenyl)-4-phenylbutan-2-amine
CID 106267021
4-(3-bromo-2,6-difluorophenyl)-3-methylbutan-1-amine
CID 106273281
1-(3-bromo-2,6-difluorophenyl)-3-(2-methylpropylsulfanyl)propan-2-amine
CID 106267503
1-(3-bromo-2,6-difluorophenyl)-5-ethoxypentan-2-ol
CID 106274424
1-(3-bromo-2,6-difluorophenyl)-3-ethoxy-3-methylbutan-2-amine
CID 114166303
4-butoxy-1-(2-chloro-6-fluorophenyl)butan-2-amine
CID 55145226

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2,6-difluorophenyl)-4-propoxybutan-2-amine?
The IUPAC name of 1-(3-bromo-2,6-difluorophenyl)-4-propoxybutan-2-amine (CID 106274256) is 1-(3-bromo-2,6-difluorophenyl)-4-propoxybutan-2-amine.
What is the SMILES notation for 1-(3-bromo-2,6-difluorophenyl)-4-propoxybutan-2-amine?
The canonical SMILES for 1-(3-bromo-2,6-difluorophenyl)-4-propoxybutan-2-amine is CCCOCCC(N)Cc1c(F)ccc(Br)c1F.
What is the InChIKey of 1-(3-bromo-2,6-difluorophenyl)-4-propoxybutan-2-amine?
The InChIKey is UUCKLNNUNOJONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrF2NO/c1-2-6-18-7-5-9(17)8-10-12(15)4-3-11(14)13(10)16/h3-4,9H,2,5-8,17H2,1H3.
What are the key properties of 1-(3-bromo-2,6-difluorophenyl)-4-propoxybutan-2-amine?
1-(3-bromo-2,6-difluorophenyl)-4-propoxybutan-2-amine has a molecular weight of 322.19 g/mol, XLogP of 3.41, 7 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-propoxybutan-2-amine is sourced from PubChem (CID 106274256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).