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

C13H18BrF2N — CID 107538949

IUPAC1-(2-bromo-3,4-difluorophenyl)-N,4-dimethylpentan-1-amine
SMILESCNC(CCC(C)C)c1ccc(F)c(F)c1Br
InChIInChI=1S/C13H18BrF2N/c1-8(2)4-7-11(17-3)9-5-6-10(15)13(16)12(9)14/h5-6,8,11,17H,4,7H2,1-3H3
InChIKeyNJLOFBOVGSTGHX-UHFFFAOYSA-N
MW306.19 g/mol
LogP4.42
Rot. Bonds5

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

1-(2-bromo-3,4-difluorophenyl)-N,4-dimethylpentan-1-amine (PubChem CID 107538949) 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,4-dimethylpentan-1-amine.

Molecular Properties

Compound Name1-(2-bromo-3,4-difluorophenyl)-N,4-dimethylpentan-1-amine
PubChem CID107538949
Molecular FormulaC13H18BrF2N
Molecular Weight306.19 g/mol
Exact Mass305.06
IUPAC Name1-(2-bromo-3,4-difluorophenyl)-N,4-dimethylpentan-1-amine
SMILESCNC(CCC(C)C)c1ccc(F)c(F)c1Br
InChIInChI=1S/C13H18BrF2N/c1-8(2)4-7-11(17-3)9-5-6-10(15)13(16)12(9)14/h5-6,8,11,17H,4,7H2,1-3H3
InChIKeyNJLOFBOVGSTGHX-UHFFFAOYSA-N
XLogP4.42
TPSA12.03 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 ≤ 54.42
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)-2-(5-chloro-2-fluorophenyl)-N-methylethanamine
CID 107539105
1-(2-bromo-3,4-difluorophenyl)-2-(2,5-dichlorophenyl)-N-methylethanamine
CID 107539162
1-(2-fluoro-5-methylphenyl)-N,4-dimethylpentan-1-amine
CID 62790209
1-(2-bromo-3,4-difluorophenyl)-2-(5-ethylthiophen-2-yl)-N-methylethanamine
CID 107539084
1-(2-bromo-3,4-difluorophenyl)-2-(3-bromophenyl)-N-methylethanamine
CID 107539107
1-(2-fluoro-3-methylphenyl)-N,4-dimethylpentan-1-amine
CID 115834345
1-(2-bromo-3,4-difluorophenyl)-N-propylbutan-1-amine
CID 107539429
1-(2-bromo-3,4-difluorophenyl)-2-(5-bromo-2-pyridinyl)-N-methylethanamine
CID 107539014
1-(2-bromo-3,4-difluorophenyl)-2-(3-chloro-2-fluorophenyl)-N-methylethanamine
CID 107538975
2-(4-bromo-2-chlorophenyl)-1-(2-bromo-3,4-difluorophenyl)-N-methylethanamine
CID 107538920
1-(2-chloro-4-fluorophenyl)-N,4-dimethylpentan-1-amine
CID 62946027
(1S)-1-(2-bromo-3,4-difluorophenyl)ethanamine
CID 103739050

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3,4-difluorophenyl)-N,4-dimethylpentan-1-amine?
The IUPAC name of 1-(2-bromo-3,4-difluorophenyl)-N,4-dimethylpentan-1-amine (CID 107538949) is 1-(2-bromo-3,4-difluorophenyl)-N,4-dimethylpentan-1-amine.
What is the SMILES notation for 1-(2-bromo-3,4-difluorophenyl)-N,4-dimethylpentan-1-amine?
The canonical SMILES for 1-(2-bromo-3,4-difluorophenyl)-N,4-dimethylpentan-1-amine is CNC(CCC(C)C)c1ccc(F)c(F)c1Br.
What is the InChIKey of 1-(2-bromo-3,4-difluorophenyl)-N,4-dimethylpentan-1-amine?
The InChIKey is NJLOFBOVGSTGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrF2N/c1-8(2)4-7-11(17-3)9-5-6-10(15)13(16)12(9)14/h5-6,8,11,17H,4,7H2,1-3H3.
What are the key properties of 1-(2-bromo-3,4-difluorophenyl)-N,4-dimethylpentan-1-amine?
1-(2-bromo-3,4-difluorophenyl)-N,4-dimethylpentan-1-amine has a molecular weight of 306.19 g/mol, XLogP of 4.42, 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)-N,4-dimethylpentan-1-amine is sourced from PubChem (CID 107538949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).