N-[(2-bromo-5-methoxyphenyl)methyl]-5,5,5-trifluoropentan-1-amine

C13H17BrF3NO — CID 115491451

IUPACN-[(2-bromo-5-methoxyphenyl)methyl]-5,5,5-trifluoropentan-1-amine
SMILESCOc1ccc(Br)c(CNCCCCC(F)(F)F)c1
InChIInChI=1S/C13H17BrF3NO/c1-19-11-4-5-12(14)10(8-11)9-18-7-3-2-6-13(15,16)17/h4-5,8,18H,2-3,6-7,9H2,1H3
InChIKeyQROKAVUNHNFOED-UHFFFAOYSA-N
MW340.18 g/mol
LogP4.28
Rot. Bonds7

About N-[(2-bromo-5-methoxyphenyl)methyl]-5,5,5-trifluoropentan-1-amine

N-[(2-bromo-5-methoxyphenyl)methyl]-5,5,5-trifluoropentan-1-amine (PubChem CID 115491451) has the molecular formula C13H17BrF3NO and a molecular weight of 340.18 g/mol. Its IUPAC name is N-[(2-bromo-5-methoxyphenyl)methyl]-5,5,5-trifluoropentan-1-amine.

Molecular Properties

Compound NameN-[(2-bromo-5-methoxyphenyl)methyl]-5,5,5-trifluoropentan-1-amine
PubChem CID115491451
Molecular FormulaC13H17BrF3NO
Molecular Weight340.18 g/mol
Exact Mass339.04
IUPAC NameN-[(2-bromo-5-methoxyphenyl)methyl]-5,5,5-trifluoropentan-1-amine
SMILESCOc1ccc(Br)c(CNCCCCC(F)(F)F)c1
InChIInChI=1S/C13H17BrF3NO/c1-19-11-4-5-12(14)10(8-11)9-18-7-3-2-6-13(15,16)17/h4-5,8,18H,2-3,6-7,9H2,1H3
InChIKeyQROKAVUNHNFOED-UHFFFAOYSA-N
XLogP4.28
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.18
LogP ≤ 54.28
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-[(2-bromo-5-methoxyphenyl)methyl]-N',N'-dimethylbutane-1,4-diamine
CID 65324170
N-[(2-bromo-5-methoxyphenyl)methyl]-N'-cyclopropylpropane-1,3-diamine
CID 113410367
4-bromo-3-[(4,4,4-trifluorobutylamino)methyl]aniline
CID 115520237
N-[(2-bromo-5-methoxyphenyl)methyl]-2-methylsulfanylethanamine
CID 65324178
2-bromo-5-methoxy-N-(5,5,5-trifluoropentyl)benzamide
CID 115491577
N-[(2-bromo-5-methoxyphenyl)methyl]but-3-yn-1-amine
CID 65323558
N-[(2-bromo-5-methoxyphenyl)methyl]-3-chlorobutan-1-amine
CID 65327129
(E)-N-[(2-bromo-5-methoxyphenyl)methyl]pent-3-en-1-amine
CID 115751591
5,5,5-trifluoro-N-[(2-methoxyphenyl)methyl]pentan-1-amine
CID 115491458
N-[(2-bromo-5-methoxyphenyl)methyl]-2-(4-methylcyclohexyl)ethanamine
CID 65323609
2-bromo-4-methoxy-1-(4,4,4-trifluorobutoxy)benzene
CID 113443609
N-[(2-bromo-5-methoxyphenyl)methyl]prop-2-yn-1-amine
CID 65323575

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-methoxyphenyl)methyl]-5,5,5-trifluoropentan-1-amine?
The IUPAC name of N-[(2-bromo-5-methoxyphenyl)methyl]-5,5,5-trifluoropentan-1-amine (CID 115491451) is N-[(2-bromo-5-methoxyphenyl)methyl]-5,5,5-trifluoropentan-1-amine.
What is the SMILES notation for N-[(2-bromo-5-methoxyphenyl)methyl]-5,5,5-trifluoropentan-1-amine?
The canonical SMILES for N-[(2-bromo-5-methoxyphenyl)methyl]-5,5,5-trifluoropentan-1-amine is COc1ccc(Br)c(CNCCCCC(F)(F)F)c1.
What is the InChIKey of N-[(2-bromo-5-methoxyphenyl)methyl]-5,5,5-trifluoropentan-1-amine?
The InChIKey is QROKAVUNHNFOED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrF3NO/c1-19-11-4-5-12(14)10(8-11)9-18-7-3-2-6-13(15,16)17/h4-5,8,18H,2-3,6-7,9H2,1H3.
What are the key properties of N-[(2-bromo-5-methoxyphenyl)methyl]-5,5,5-trifluoropentan-1-amine?
N-[(2-bromo-5-methoxyphenyl)methyl]-5,5,5-trifluoropentan-1-amine has a molecular weight of 340.18 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-5-methoxyphenyl)methyl]-5,5,5-trifluoropentan-1-amine is sourced from PubChem (CID 115491451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).