N-[[4-(4-bromo-3-fluorophenoxy)phenyl]methyl]-2-methylpropan-2-amine

C17H19BrFNO — CID 65201323

IUPACN-[[4-(4-bromo-3-fluorophenoxy)phenyl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1ccc(Oc2ccc(Br)c(F)c2)cc1
InChIInChI=1S/C17H19BrFNO/c1-17(2,3)20-11-12-4-6-13(7-5-12)21-14-8-9-15(18)16(19)10-14/h4-10,20H,11H2,1-3H3
InChIKeyPCHYKFSTEYBYJJ-UHFFFAOYSA-N
MW352.25 g/mol
LogP5.27
Rot. Bonds4

About N-[[4-(4-bromo-3-fluorophenoxy)phenyl]methyl]-2-methylpropan-2-amine

N-[[4-(4-bromo-3-fluorophenoxy)phenyl]methyl]-2-methylpropan-2-amine (PubChem CID 65201323) has the molecular formula C17H19BrFNO and a molecular weight of 352.25 g/mol. Its IUPAC name is N-[[4-(4-bromo-3-fluorophenoxy)phenyl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[4-(4-bromo-3-fluorophenoxy)phenyl]methyl]-2-methylpropan-2-amine
PubChem CID65201323
Molecular FormulaC17H19BrFNO
Molecular Weight352.25 g/mol
Exact Mass351.06
IUPAC NameN-[[4-(4-bromo-3-fluorophenoxy)phenyl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1ccc(Oc2ccc(Br)c(F)c2)cc1
InChIInChI=1S/C17H19BrFNO/c1-17(2,3)20-11-12-4-6-13(7-5-12)21-14-8-9-15(18)16(19)10-14/h4-10,20H,11H2,1-3H3
InChIKeyPCHYKFSTEYBYJJ-UHFFFAOYSA-N
XLogP5.27
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.25
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[4-(4-bromo-3-fluorophenoxy)-3-pyridinyl]methyl]-2-methylpropan-2-amine
CID 81254260
N-[[4-(2-fluoro-5-methylphenoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 64854465
N-[[4-(3,5-dichlorophenoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 63550550
N-[[4-(3-iodophenoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 63553320
3-(4-bromo-3-fluorophenoxy)-N-tert-butyl-2-methylpropan-1-amine
CID 65201280
N-[[4-[(tert-butylamino)methyl]phenyl]methyl]-2-methylpropan-2-amine
CID 22251747
N-[(4-bromo-3-fluorophenyl)methyl]-2-methylbut-3-yn-2-amine
CID 81436932
2-methyl-N-[(4-pyridin-3-yloxyphenyl)methyl]propan-2-amine
CID 63069645
N-[[4-(4-bromo-3-fluorophenoxy)-3-fluorophenyl]methyl]propan-2-amine
CID 65200944
3-[(4-bromo-3-fluorophenyl)methylamino]-3-methylbutan-1-ol
CID 115702691
N-[(4-bromo-3-fluorophenyl)methyl]-2-cyclopropylpropan-2-amine
CID 103773729
N-[[6-(3-bromo-4-fluorophenoxy)pyridazin-3-yl]methyl]-2-methylpropan-2-amine
CID 83233037

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-bromo-3-fluorophenoxy)phenyl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[4-(4-bromo-3-fluorophenoxy)phenyl]methyl]-2-methylpropan-2-amine (CID 65201323) is N-[[4-(4-bromo-3-fluorophenoxy)phenyl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[4-(4-bromo-3-fluorophenoxy)phenyl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[4-(4-bromo-3-fluorophenoxy)phenyl]methyl]-2-methylpropan-2-amine is CC(C)(C)NCc1ccc(Oc2ccc(Br)c(F)c2)cc1.
What is the InChIKey of N-[[4-(4-bromo-3-fluorophenoxy)phenyl]methyl]-2-methylpropan-2-amine?
The InChIKey is PCHYKFSTEYBYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrFNO/c1-17(2,3)20-11-12-4-6-13(7-5-12)21-14-8-9-15(18)16(19)10-14/h4-10,20H,11H2,1-3H3.
What are the key properties of N-[[4-(4-bromo-3-fluorophenoxy)phenyl]methyl]-2-methylpropan-2-amine?
N-[[4-(4-bromo-3-fluorophenoxy)phenyl]methyl]-2-methylpropan-2-amine has a molecular weight of 352.25 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-bromo-3-fluorophenoxy)phenyl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 65201323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).