3-bromo-N-[(3,5-difluorophenyl)methyl]pentan-1-amine

C12H16BrF2N — CID 105409104

IUPAC3-bromo-N-[(3,5-difluorophenyl)methyl]pentan-1-amine
SMILESCCC(Br)CCNCc1cc(F)cc(F)c1
InChIInChI=1S/C12H16BrF2N/c1-2-10(13)3-4-16-8-9-5-11(14)7-12(15)6-9/h5-7,10,16H,2-4,8H2,1H3
InChIKeyXKLNMYABAIBKQG-UHFFFAOYSA-N
MW292.17 g/mol
LogP3.62
Rot. Bonds6

About 3-bromo-N-[(3,5-difluorophenyl)methyl]pentan-1-amine

3-bromo-N-[(3,5-difluorophenyl)methyl]pentan-1-amine (PubChem CID 105409104) has the molecular formula C12H16BrF2N and a molecular weight of 292.17 g/mol. Its IUPAC name is 3-bromo-N-[(3,5-difluorophenyl)methyl]pentan-1-amine.

Molecular Properties

Compound Name3-bromo-N-[(3,5-difluorophenyl)methyl]pentan-1-amine
PubChem CID105409104
Molecular FormulaC12H16BrF2N
Molecular Weight292.17 g/mol
Exact Mass291.04
IUPAC Name3-bromo-N-[(3,5-difluorophenyl)methyl]pentan-1-amine
SMILESCCC(Br)CCNCc1cc(F)cc(F)c1
InChIInChI=1S/C12H16BrF2N/c1-2-10(13)3-4-16-8-9-5-11(14)7-12(15)6-9/h5-7,10,16H,2-4,8H2,1H3
InChIKeyXKLNMYABAIBKQG-UHFFFAOYSA-N
XLogP3.62
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.17
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-Ethylbenzylamine
CID 84352
N-(1,1-Dimethylethyl)benzenemethanamine
CID 76908
N-Propylbenzylamine
CID 74850
N-Butylbenzylamine
CID 75467
2-Fluoro-N-methylbenzylamine
CID 2060842
Benzenemethanamine, 3-fluoro-N-methyl-
CID 457577
Ethyl[(3-fluorophenyl)methyl]amine
CID 457578
Benzenemethanamine, 3-fluoro-N-(1-methylethyl)-
CID 457579
Benzenemethanamine, 3-bromo-N-ethyl-
CID 457589
N-Octylbenzenemethanamine
CID 15464
((2,6-Difluorophenyl)methyl)(methyl)amine
CID 16790114
[(3,5-Difluorophenyl)methyl](methyl)amine
CID 457611

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(3,5-difluorophenyl)methyl]pentan-1-amine?
The IUPAC name of 3-bromo-N-[(3,5-difluorophenyl)methyl]pentan-1-amine (CID 105409104) is 3-bromo-N-[(3,5-difluorophenyl)methyl]pentan-1-amine.
What is the SMILES notation for 3-bromo-N-[(3,5-difluorophenyl)methyl]pentan-1-amine?
The canonical SMILES for 3-bromo-N-[(3,5-difluorophenyl)methyl]pentan-1-amine is CCC(Br)CCNCc1cc(F)cc(F)c1.
What is the InChIKey of 3-bromo-N-[(3,5-difluorophenyl)methyl]pentan-1-amine?
The InChIKey is XKLNMYABAIBKQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrF2N/c1-2-10(13)3-4-16-8-9-5-11(14)7-12(15)6-9/h5-7,10,16H,2-4,8H2,1H3.
What are the key properties of 3-bromo-N-[(3,5-difluorophenyl)methyl]pentan-1-amine?
3-bromo-N-[(3,5-difluorophenyl)methyl]pentan-1-amine has a molecular weight of 292.17 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(3,5-difluorophenyl)methyl]pentan-1-amine is sourced from PubChem (CID 105409104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).