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

C12H16BrF2N — CID 105409097

IUPAC1-bromo-N-[(3,5-difluorophenyl)methyl]pentan-3-amine
SMILESCCC(CCBr)NCc1cc(F)cc(F)c1
InChIInChI=1S/C12H16BrF2N/c1-2-12(3-4-13)16-8-9-5-10(14)7-11(15)6-9/h5-7,12,16H,2-4,8H2,1H3
InChIKeyUBZMQIAYIGJQIE-UHFFFAOYSA-N
MW292.17 g/mol
LogP3.62
Rot. Bonds6

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

1-bromo-N-[(3,5-difluorophenyl)methyl]pentan-3-amine (PubChem CID 105409097) has the molecular formula C12H16BrF2N and a molecular weight of 292.17 g/mol. Its IUPAC name is 1-bromo-N-[(3,5-difluorophenyl)methyl]pentan-3-amine.

Molecular Properties

Compound Name1-bromo-N-[(3,5-difluorophenyl)methyl]pentan-3-amine
PubChem CID105409097
Molecular FormulaC12H16BrF2N
Molecular Weight292.17 g/mol
Exact Mass291.04
IUPAC Name1-bromo-N-[(3,5-difluorophenyl)methyl]pentan-3-amine
SMILESCCC(CCBr)NCc1cc(F)cc(F)c1
InChIInChI=1S/C12H16BrF2N/c1-2-12(3-4-13)16-8-9-5-10(14)7-11(15)6-9/h5-7,12,16H,2-4,8H2,1H3
InChIKeyUBZMQIAYIGJQIE-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': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[(3,5-difluorophenyl)methyl]-1-methylsulfanylbutan-2-amine
CID 115899776
N-[(3,5-difluorophenyl)methyl]octan-4-amine
CID 106023055
2-[(3-bromo-5-fluorophenyl)methylamino]butan-1-ol
CID 79710759
1-bromo-N-[(2,6-difluorophenyl)methyl]pentan-3-amine
CID 114934223
N-[(4-fluorophenyl)methyl]hexan-3-amine
CID 62118907
N-[2-(3,5-difluorophenyl)ethyl]pentan-3-amine
CID 62605156
N-[2-(3,5-difluorophenyl)ethyl]heptan-3-amine
CID 63946559
3-[(3,5-difluorophenyl)methylamino]-4-methylsulfanylbutan-1-ol
CID 109482085
3-bromo-N-[(3,5-difluorophenyl)methyl]pentan-1-amine
CID 105409104
3-[(3,5-difluorophenyl)methylamino]butan-1-ol
CID 109482032
1-bromo-N-[(2-chloro-4-methylphenyl)methyl]pentan-3-amine
CID 106869904
(2R)-2-[(3-fluorophenyl)methylamino]butan-1-ol
CID 28723169

Frequently Asked Questions

What is the IUPAC name of 1-bromo-N-[(3,5-difluorophenyl)methyl]pentan-3-amine?
The IUPAC name of 1-bromo-N-[(3,5-difluorophenyl)methyl]pentan-3-amine (CID 105409097) is 1-bromo-N-[(3,5-difluorophenyl)methyl]pentan-3-amine.
What is the SMILES notation for 1-bromo-N-[(3,5-difluorophenyl)methyl]pentan-3-amine?
The canonical SMILES for 1-bromo-N-[(3,5-difluorophenyl)methyl]pentan-3-amine is CCC(CCBr)NCc1cc(F)cc(F)c1.
What is the InChIKey of 1-bromo-N-[(3,5-difluorophenyl)methyl]pentan-3-amine?
The InChIKey is UBZMQIAYIGJQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrF2N/c1-2-12(3-4-13)16-8-9-5-10(14)7-11(15)6-9/h5-7,12,16H,2-4,8H2,1H3.
What are the key properties of 1-bromo-N-[(3,5-difluorophenyl)methyl]pentan-3-amine?
1-bromo-N-[(3,5-difluorophenyl)methyl]pentan-3-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 1-bromo-N-[(3,5-difluorophenyl)methyl]pentan-3-amine is sourced from PubChem (CID 105409097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).