N-[(3-bromo-2,6-difluorophenyl)methyl]hexan-3-amine

C13H18BrF2N — CID 106263388

IUPACN-[(3-bromo-2,6-difluorophenyl)methyl]hexan-3-amine
SMILESCCCC(CC)NCc1c(F)ccc(Br)c1F
InChIInChI=1S/C13H18BrF2N/c1-3-5-9(4-2)17-8-10-12(15)7-6-11(14)13(10)16/h6-7,9,17H,3-5,8H2,1-2H3
InChIKeyNGKHIKZNILAAQC-UHFFFAOYSA-N
MW306.19 g/mol
LogP4.40
Rot. Bonds6

About N-[(3-bromo-2,6-difluorophenyl)methyl]hexan-3-amine

N-[(3-bromo-2,6-difluorophenyl)methyl]hexan-3-amine (PubChem CID 106263388) has the molecular formula C13H18BrF2N and a molecular weight of 306.19 g/mol. Its IUPAC name is N-[(3-bromo-2,6-difluorophenyl)methyl]hexan-3-amine.

Molecular Properties

Compound NameN-[(3-bromo-2,6-difluorophenyl)methyl]hexan-3-amine
PubChem CID106263388
Molecular FormulaC13H18BrF2N
Molecular Weight306.19 g/mol
Exact Mass305.06
IUPAC NameN-[(3-bromo-2,6-difluorophenyl)methyl]hexan-3-amine
SMILESCCCC(CC)NCc1c(F)ccc(Br)c1F
InChIInChI=1S/C13H18BrF2N/c1-3-5-9(4-2)17-8-10-12(15)7-6-11(14)13(10)16/h6-7,9,17H,3-5,8H2,1-2H3
InChIKeyNGKHIKZNILAAQC-UHFFFAOYSA-N
XLogP4.40
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.19
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[(3-bromo-2,6-difluorophenyl)methyl]-1-methoxybutan-2-amine
CID 114165683
1-(3-bromo-2,6-difluorophenyl)-N-propylheptan-4-amine
CID 106272992
6-(3-bromo-2,6-difluorophenyl)-N-methylhexan-3-amine
CID 114166902
N-[(3-bromo-2,6-difluorophenyl)methyl]-1-chloro-4-methylpentan-2-amine
CID 106272310
N-[(3-bromo-2,6-difluorophenyl)methyl]-1-thiophen-2-ylpropan-1-amine
CID 106263333
1-bromo-N-[(2,6-difluorophenyl)methyl]pentan-3-amine
CID 114934223
N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(4-bromophenyl)ethanamine
CID 106263328
(1R)-N-[(3-bromo-2,6-difluorophenyl)methyl]-1-phenylethanamine
CID 106263465
(1R)-N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(4-bromophenyl)ethanamine
CID 106263598
4-N-[(3-bromo-2,6-difluorophenyl)methyl]-1-N,1-N-diethylpentane-1,4-diamine
CID 106263121
N-[(2,5-difluorophenyl)methyl]hexan-3-amine
CID 62119463
N-[(3-bromo-2,6-difluorophenyl)methyl]pentan-1-amine
CID 106263073

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-2,6-difluorophenyl)methyl]hexan-3-amine?
The IUPAC name of N-[(3-bromo-2,6-difluorophenyl)methyl]hexan-3-amine (CID 106263388) is N-[(3-bromo-2,6-difluorophenyl)methyl]hexan-3-amine.
What is the SMILES notation for N-[(3-bromo-2,6-difluorophenyl)methyl]hexan-3-amine?
The canonical SMILES for N-[(3-bromo-2,6-difluorophenyl)methyl]hexan-3-amine is CCCC(CC)NCc1c(F)ccc(Br)c1F.
What is the InChIKey of N-[(3-bromo-2,6-difluorophenyl)methyl]hexan-3-amine?
The InChIKey is NGKHIKZNILAAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrF2N/c1-3-5-9(4-2)17-8-10-12(15)7-6-11(14)13(10)16/h6-7,9,17H,3-5,8H2,1-2H3.
What are the key properties of N-[(3-bromo-2,6-difluorophenyl)methyl]hexan-3-amine?
N-[(3-bromo-2,6-difluorophenyl)methyl]hexan-3-amine has a molecular weight of 306.19 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-2,6-difluorophenyl)methyl]hexan-3-amine is sourced from PubChem (CID 106263388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).