1-(2-bromo-3,4-difluorophenyl)-3-ethylpentan-1-amine

C13H18BrF2N — CID 107538885

IUPAC1-(2-bromo-3,4-difluorophenyl)-3-ethylpentan-1-amine
SMILESCCC(CC)CC(N)c1ccc(F)c(F)c1Br
InChIInChI=1S/C13H18BrF2N/c1-3-8(4-2)7-11(17)9-5-6-10(15)13(16)12(9)14/h5-6,8,11H,3-4,7,17H2,1-2H3
InChIKeyAMJPLXHWUFVRGT-UHFFFAOYSA-N
MW306.19 g/mol
LogP4.55
Rot. Bonds5

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

1-(2-bromo-3,4-difluorophenyl)-3-ethylpentan-1-amine (PubChem CID 107538885) has the molecular formula C13H18BrF2N and a molecular weight of 306.19 g/mol. Its IUPAC name is 1-(2-bromo-3,4-difluorophenyl)-3-ethylpentan-1-amine.

Molecular Properties

Compound Name1-(2-bromo-3,4-difluorophenyl)-3-ethylpentan-1-amine
PubChem CID107538885
Molecular FormulaC13H18BrF2N
Molecular Weight306.19 g/mol
Exact Mass305.06
IUPAC Name1-(2-bromo-3,4-difluorophenyl)-3-ethylpentan-1-amine
SMILESCCC(CC)CC(N)c1ccc(F)c(F)c1Br
InChIInChI=1S/C13H18BrF2N/c1-3-8(4-2)7-11(17)9-5-6-10(15)13(16)12(9)14/h5-6,8,11H,3-4,7,17H2,1-2H3
InChIKeyAMJPLXHWUFVRGT-UHFFFAOYSA-N
XLogP4.55
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.19
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(2-bromo-3,4-difluorophenyl)-3-ethylpentan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-bromo-3-fluorophenyl)-3-ethylpentan-1-amine
CID 105028423
1-(2,5-difluorophenyl)-3-ethylpentan-1-amine
CID 82922237
(1S)-1-(2-bromo-3,4-difluorophenyl)ethanamine
CID 103739050
1-(2-bromo-3,4-difluorophenyl)ethanamine
CID 84699199
3-ethyl-1-(2-fluoro-4-methylphenyl)pentan-1-amine
CID 105028201
1-(2-bromo-3,4-difluorophenyl)-2-(4-bromophenyl)ethanamine
CID 107538761
1-(3-bromo-4-fluorophenyl)-3-ethylpentan-1-amine
CID 82922100
1-(2,4-dichlorophenyl)-3-ethylpentan-1-amine
CID 105028050
1-(2-bromo-3,4-difluorophenyl)-2,2-dimethylpropan-1-amine
CID 103852505
1-(2-bromo-3,4-difluorophenyl)-2-(1-methylpyrazol-3-yl)ethanamine
CID 107538743
(1S)-1-(2-ethyl-3,4-difluorophenyl)ethane-1,2-diamine
CID 131029109
(2-bromo-3,4-difluorophenyl)-(2,3-difluoro-4-methylphenyl)methanamine
CID 107538714

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3,4-difluorophenyl)-3-ethylpentan-1-amine?
The IUPAC name of 1-(2-bromo-3,4-difluorophenyl)-3-ethylpentan-1-amine (CID 107538885) is 1-(2-bromo-3,4-difluorophenyl)-3-ethylpentan-1-amine.
What is the SMILES notation for 1-(2-bromo-3,4-difluorophenyl)-3-ethylpentan-1-amine?
The canonical SMILES for 1-(2-bromo-3,4-difluorophenyl)-3-ethylpentan-1-amine is CCC(CC)CC(N)c1ccc(F)c(F)c1Br.
What is the InChIKey of 1-(2-bromo-3,4-difluorophenyl)-3-ethylpentan-1-amine?
The InChIKey is AMJPLXHWUFVRGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrF2N/c1-3-8(4-2)7-11(17)9-5-6-10(15)13(16)12(9)14/h5-6,8,11H,3-4,7,17H2,1-2H3.
What are the key properties of 1-(2-bromo-3,4-difluorophenyl)-3-ethylpentan-1-amine?
1-(2-bromo-3,4-difluorophenyl)-3-ethylpentan-1-amine has a molecular weight of 306.19 g/mol, XLogP of 4.55, 5 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)-3-ethylpentan-1-amine is sourced from PubChem (CID 107538885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).