N-[[2-bromo-5-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]-2-methylpropan-2-amine

C14H19BrF3NOS — CID 116615156

IUPACN-[[2-bromo-5-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1cc(OCCSC(F)(F)F)ccc1Br
InChIInChI=1S/C14H19BrF3NOS/c1-13(2,3)19-9-10-8-11(4-5-12(10)15)20-6-7-21-14(16,17)18/h4-5,8,19H,6-7,9H2,1-3H3
InChIKeyULDLZDNWLJYPJA-UHFFFAOYSA-N
MW386.28 g/mol
LogP4.97
Rot. Bonds6

About N-[[2-bromo-5-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]-2-methylpropan-2-amine

N-[[2-bromo-5-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]-2-methylpropan-2-amine (PubChem CID 116615156) has the molecular formula C14H19BrF3NOS and a molecular weight of 386.28 g/mol. Its IUPAC name is N-[[2-bromo-5-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[2-bromo-5-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]-2-methylpropan-2-amine
PubChem CID116615156
Molecular FormulaC14H19BrF3NOS
Molecular Weight386.28 g/mol
Exact Mass385.03
IUPAC NameN-[[2-bromo-5-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1cc(OCCSC(F)(F)F)ccc1Br
InChIInChI=1S/C14H19BrF3NOS/c1-13(2,3)19-9-10-8-11(4-5-12(10)15)20-6-7-21-14(16,17)18/h4-5,8,19H,6-7,9H2,1-3H3
InChIKeyULDLZDNWLJYPJA-UHFFFAOYSA-N
XLogP4.97
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.28
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-bromo-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]-2-methylpropan-2-amine
CID 116615095
6-[4-bromo-3-[(tert-butylamino)methyl]phenoxy]hexan-1-ol
CID 107702759
1-[2-fluoro-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]-N-methylethanamine
CID 107716449
1-[4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]propan-2-one
CID 116615978
N-[[5-methoxy-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]propan-2-amine
CID 116614941
7-[2-(trifluoromethylsulfanyl)ethoxy]naphthalen-2-ol
CID 116616550
N-[(2-bromo-5-methoxyphenyl)methyl]-2-methylbutan-2-amine
CID 65323672
N-[[5-[2-(trifluoromethylsulfanyl)ethoxy]-2-pyridinyl]methyl]propan-2-amine
CID 116615138
1-[4-methoxy-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]-N-methylmethanamine
CID 116615036
1-[2-bromo-5-(3-methylbut-3-enoxy)phenyl]-N-methylmethanamine
CID 114471700
1-bromo-2-[2-(trifluoromethylsulfanyl)ethoxy]benzene
CID 116616006
2-[(2-bromo-5-methoxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol
CID 107852401

Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-5-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[2-bromo-5-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]-2-methylpropan-2-amine (CID 116615156) is N-[[2-bromo-5-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[2-bromo-5-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[2-bromo-5-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]-2-methylpropan-2-amine is CC(C)(C)NCc1cc(OCCSC(F)(F)F)ccc1Br.
What is the InChIKey of N-[[2-bromo-5-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]-2-methylpropan-2-amine?
The InChIKey is ULDLZDNWLJYPJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrF3NOS/c1-13(2,3)19-9-10-8-11(4-5-12(10)15)20-6-7-21-14(16,17)18/h4-5,8,19H,6-7,9H2,1-3H3.
What are the key properties of N-[[2-bromo-5-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]-2-methylpropan-2-amine?
N-[[2-bromo-5-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]-2-methylpropan-2-amine has a molecular weight of 386.28 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-bromo-5-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 116615156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).