N-[[5-bromo-2-(2,2-difluoroethoxy)phenyl]methyl]butan-1-amine

C13H18BrF2NO — CID 176514391

IUPACN-[[5-bromo-2-(2,2-difluoroethoxy)phenyl]methyl]butan-1-amine
SMILESCCCCNCc1cc(Br)ccc1OCC(F)F
InChIInChI=1S/C13H18BrF2NO/c1-2-3-6-17-8-10-7-11(14)4-5-12(10)18-9-13(15)16/h4-5,7,13,17H,2-3,6,8-9H2,1H3
InChIKeyUCUXUNMSWCAZNT-UHFFFAOYSA-N
MW322.19 g/mol
LogP3.98
Rot. Bonds8

About N-[[5-bromo-2-(2,2-difluoroethoxy)phenyl]methyl]butan-1-amine

N-[[5-bromo-2-(2,2-difluoroethoxy)phenyl]methyl]butan-1-amine (PubChem CID 176514391) has the molecular formula C13H18BrF2NO and a molecular weight of 322.19 g/mol. Its IUPAC name is N-[[5-bromo-2-(2,2-difluoroethoxy)phenyl]methyl]butan-1-amine.

Molecular Properties

Compound NameN-[[5-bromo-2-(2,2-difluoroethoxy)phenyl]methyl]butan-1-amine
PubChem CID176514391
Molecular FormulaC13H18BrF2NO
Molecular Weight322.19 g/mol
Exact Mass321.05
IUPAC NameN-[[5-bromo-2-(2,2-difluoroethoxy)phenyl]methyl]butan-1-amine
SMILESCCCCNCc1cc(Br)ccc1OCC(F)F
InChIInChI=1S/C13H18BrF2NO/c1-2-3-6-17-8-10-7-11(14)4-5-12(10)18-9-13(15)16/h4-5,7,13,17H,2-3,6,8-9H2,1H3
InChIKeyUCUXUNMSWCAZNT-UHFFFAOYSA-N
XLogP3.98
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.19
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-bromo-2-butoxyphenyl)methyl]propan-1-amine
CID 43277546
N-[(5-bromo-2-heptoxyphenyl)methyl]propan-1-amine
CID 43277545
N-[(5-bromo-2-propoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine
CID 115639267
N-[(5-bromo-2-phenylmethoxyphenyl)methyl]hexan-1-amine
CID 4716809
N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]octan-1-amine
CID 4722755
N-[[5-bromo-2-(3-methoxypropoxy)phenyl]methyl]propan-1-amine
CID 54935828
2-[4-bromo-2-[(hexylamino)methyl]phenoxy]acetamide;hydrochloride
CID 17053783
1-[4-bromo-2-(propylaminomethyl)phenoxy]-3-propan-2-yloxypropan-2-ol
CID 63989658
N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]octan-1-amine
CID 17055269
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine
CID 43220482
6-[4-bromo-2-(propylaminomethyl)phenoxy]hexan-1-ol
CID 107702343
5-[4-bromo-2-(propylaminomethyl)phenoxy]pentan-1-ol
CID 62228969

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-2-(2,2-difluoroethoxy)phenyl]methyl]butan-1-amine?
The IUPAC name of N-[[5-bromo-2-(2,2-difluoroethoxy)phenyl]methyl]butan-1-amine (CID 176514391) is N-[[5-bromo-2-(2,2-difluoroethoxy)phenyl]methyl]butan-1-amine.
What is the SMILES notation for N-[[5-bromo-2-(2,2-difluoroethoxy)phenyl]methyl]butan-1-amine?
The canonical SMILES for N-[[5-bromo-2-(2,2-difluoroethoxy)phenyl]methyl]butan-1-amine is CCCCNCc1cc(Br)ccc1OCC(F)F.
What is the InChIKey of N-[[5-bromo-2-(2,2-difluoroethoxy)phenyl]methyl]butan-1-amine?
The InChIKey is UCUXUNMSWCAZNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrF2NO/c1-2-3-6-17-8-10-7-11(14)4-5-12(10)18-9-13(15)16/h4-5,7,13,17H,2-3,6,8-9H2,1H3.
What are the key properties of N-[[5-bromo-2-(2,2-difluoroethoxy)phenyl]methyl]butan-1-amine?
N-[[5-bromo-2-(2,2-difluoroethoxy)phenyl]methyl]butan-1-amine has a molecular weight of 322.19 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-2-(2,2-difluoroethoxy)phenyl]methyl]butan-1-amine is sourced from PubChem (CID 176514391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).