1-(2-bromo-3,4-difluorophenyl)-N-propylbutan-1-amine

C13H18BrF2N — CID 107539429

IUPAC1-(2-bromo-3,4-difluorophenyl)-N-propylbutan-1-amine
SMILESCCCNC(CCC)c1ccc(F)c(F)c1Br
InChIInChI=1S/C13H18BrF2N/c1-3-5-11(17-8-4-2)9-6-7-10(15)13(16)12(9)14/h6-7,11,17H,3-5,8H2,1-2H3
InChIKeyDERSWMUCUVPJLU-UHFFFAOYSA-N
MW306.19 g/mol
LogP4.57
Rot. Bonds6

About 1-(2-bromo-3,4-difluorophenyl)-N-propylbutan-1-amine

1-(2-bromo-3,4-difluorophenyl)-N-propylbutan-1-amine (PubChem CID 107539429) has the molecular formula C13H18BrF2N and a molecular weight of 306.19 g/mol. Its IUPAC name is 1-(2-bromo-3,4-difluorophenyl)-N-propylbutan-1-amine.

Molecular Properties

Compound Name1-(2-bromo-3,4-difluorophenyl)-N-propylbutan-1-amine
PubChem CID107539429
Molecular FormulaC13H18BrF2N
Molecular Weight306.19 g/mol
Exact Mass305.06
IUPAC Name1-(2-bromo-3,4-difluorophenyl)-N-propylbutan-1-amine
SMILESCCCNC(CCC)c1ccc(F)c(F)c1Br
InChIInChI=1S/C13H18BrF2N/c1-3-5-11(17-8-4-2)9-6-7-10(15)13(16)12(9)14/h6-7,11,17H,3-5,8H2,1-2H3
InChIKeyDERSWMUCUVPJLU-UHFFFAOYSA-N
XLogP4.57
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.19
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-(2-bromo-3,4-difluorophenyl)-4-methylsulfonyl-N-propylbutan-1-amine
CID 107539486
1-(2-bromo-3,4-difluorophenyl)-2-methyl-N-propylpentan-1-amine
CID 107897004
1-(5-bromo-2-fluorophenyl)-N-propylbutan-1-amine
CID 79742839
N-propyl-1-(2,3,4-trifluorophenyl)pentan-1-amine
CID 79411869
1-(2-bromo-3,4-difluorophenyl)-2-methyl-N-propylbutan-1-amine
CID 107539437
4,4-dimethyl-N-propyl-1-(2,3,4-trifluorophenyl)pentan-1-amine
CID 115849735
4-methyl-N-propyl-1-(2,3,4-trifluorophenyl)pentan-1-amine
CID 55186996
N-[1-(2-bromo-3,4-difluorophenyl)-2-(4-methyl-1,3-thiazol-2-yl)ethyl]propan-1-amine
CID 107539423
1-(2-bromo-3,4-difluorophenyl)-N-ethylpent-4-en-1-amine
CID 107539190
1-(2-bromo-3,4-difluorophenyl)-N-ethyl-5,5,5-trifluoropentan-1-amine
CID 107539337
1-(2-bromo-5-fluorophenyl)-N-propylbutan-1-amine
CID 114982462
4-methoxy-N-propyl-1-(2,3,4-trifluorophenyl)butan-1-amine
CID 65092172

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3,4-difluorophenyl)-N-propylbutan-1-amine?
The IUPAC name of 1-(2-bromo-3,4-difluorophenyl)-N-propylbutan-1-amine (CID 107539429) is 1-(2-bromo-3,4-difluorophenyl)-N-propylbutan-1-amine.
What is the SMILES notation for 1-(2-bromo-3,4-difluorophenyl)-N-propylbutan-1-amine?
The canonical SMILES for 1-(2-bromo-3,4-difluorophenyl)-N-propylbutan-1-amine is CCCNC(CCC)c1ccc(F)c(F)c1Br.
What is the InChIKey of 1-(2-bromo-3,4-difluorophenyl)-N-propylbutan-1-amine?
The InChIKey is DERSWMUCUVPJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrF2N/c1-3-5-11(17-8-4-2)9-6-7-10(15)13(16)12(9)14/h6-7,11,17H,3-5,8H2,1-2H3.
What are the key properties of 1-(2-bromo-3,4-difluorophenyl)-N-propylbutan-1-amine?
1-(2-bromo-3,4-difluorophenyl)-N-propylbutan-1-amine has a molecular weight of 306.19 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-3,4-difluorophenyl)-N-propylbutan-1-amine is sourced from PubChem (CID 107539429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).