1-(3-bromo-2-fluorophenyl)-3-methyl-N-propylhexan-1-amine

C16H25BrFN — CID 107952811

IUPAC1-(3-bromo-2-fluorophenyl)-3-methyl-N-propylhexan-1-amine
SMILESCCCNC(CC(C)CCC)c1cccc(Br)c1F
InChIInChI=1S/C16H25BrFN/c1-4-7-12(3)11-15(19-10-5-2)13-8-6-9-14(17)16(13)18/h6,8-9,12,15,19H,4-5,7,10-11H2,1-3H3
InChIKeyFUYIUSGUEPNDHP-UHFFFAOYSA-N
MW330.29 g/mol
LogP5.46
Rot. Bonds8

About 1-(3-bromo-2-fluorophenyl)-3-methyl-N-propylhexan-1-amine

1-(3-bromo-2-fluorophenyl)-3-methyl-N-propylhexan-1-amine (PubChem CID 107952811) has the molecular formula C16H25BrFN and a molecular weight of 330.29 g/mol. Its IUPAC name is 1-(3-bromo-2-fluorophenyl)-3-methyl-N-propylhexan-1-amine.

Molecular Properties

Compound Name1-(3-bromo-2-fluorophenyl)-3-methyl-N-propylhexan-1-amine
PubChem CID107952811
Molecular FormulaC16H25BrFN
Molecular Weight330.29 g/mol
Exact Mass329.12
IUPAC Name1-(3-bromo-2-fluorophenyl)-3-methyl-N-propylhexan-1-amine
SMILESCCCNC(CC(C)CCC)c1cccc(Br)c1F
InChIInChI=1S/C16H25BrFN/c1-4-7-12(3)11-15(19-10-5-2)13-8-6-9-14(17)16(13)18/h6,8-9,12,15,19H,4-5,7,10-11H2,1-3H3
InChIKeyFUYIUSGUEPNDHP-UHFFFAOYSA-N
XLogP5.46
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.29
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(3-bromo-2-methylphenyl)-3-methyl-N-propylhexan-1-amine
CID 115845363
1-(3-bromo-2-fluorophenyl)-N-propylpentan-1-amine
CID 106645856
N-[1-(3-bromo-2-fluorophenyl)-2-(4-fluorophenyl)ethyl]propan-1-amine
CID 106645345
1-(2-bromophenyl)-N-ethyl-3-methylhexan-1-amine
CID 63417467
3-methyl-1-(2-methylphenyl)-N-propylhexan-1-amine
CID 63413299
1-(3-bromo-2-fluorophenyl)butylhydrazine
CID 106648656
N-[1-(3-bromo-2-fluorophenyl)-2-cycloheptylethyl]propan-1-amine
CID 106647563
N-[(3-bromo-2-fluorophenyl)-(2-bromophenyl)methyl]propan-1-amine
CID 106645447
N-[1-(3-bromo-2-fluorophenyl)-2-(5-bromo-2-pyridinyl)ethyl]propan-1-amine
CID 107953636
1-(2-chloro-6-fluorophenyl)-3-methyl-N-propylhexan-1-amine
CID 115845692
N-[1-(3-bromo-2-fluorophenyl)-2-(5-bromo-3-pyridinyl)ethyl]propan-1-amine
CID 107953643
N-[1-(3-bromo-2-fluorophenyl)-2-(1-methylpyrazol-3-yl)ethyl]propan-1-amine
CID 107953506

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-fluorophenyl)-3-methyl-N-propylhexan-1-amine?
The IUPAC name of 1-(3-bromo-2-fluorophenyl)-3-methyl-N-propylhexan-1-amine (CID 107952811) is 1-(3-bromo-2-fluorophenyl)-3-methyl-N-propylhexan-1-amine.
What is the SMILES notation for 1-(3-bromo-2-fluorophenyl)-3-methyl-N-propylhexan-1-amine?
The canonical SMILES for 1-(3-bromo-2-fluorophenyl)-3-methyl-N-propylhexan-1-amine is CCCNC(CC(C)CCC)c1cccc(Br)c1F.
What is the InChIKey of 1-(3-bromo-2-fluorophenyl)-3-methyl-N-propylhexan-1-amine?
The InChIKey is FUYIUSGUEPNDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrFN/c1-4-7-12(3)11-15(19-10-5-2)13-8-6-9-14(17)16(13)18/h6,8-9,12,15,19H,4-5,7,10-11H2,1-3H3.
What are the key properties of 1-(3-bromo-2-fluorophenyl)-3-methyl-N-propylhexan-1-amine?
1-(3-bromo-2-fluorophenyl)-3-methyl-N-propylhexan-1-amine has a molecular weight of 330.29 g/mol, XLogP of 5.46, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-fluorophenyl)-3-methyl-N-propylhexan-1-amine is sourced from PubChem (CID 107952811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).