N-[[4-[(5-bromo-2-fluorophenyl)methyl]oxan-4-yl]methyl]-2-methylpropan-2-amine

C17H25BrFNO — CID 62905047

IUPACN-[[4-[(5-bromo-2-fluorophenyl)methyl]oxan-4-yl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCC1(Cc2cc(Br)ccc2F)CCOCC1
InChIInChI=1S/C17H25BrFNO/c1-16(2,3)20-12-17(6-8-21-9-7-17)11-13-10-14(18)4-5-15(13)19/h4-5,10,20H,6-9,11-12H2,1-3H3
InChIKeyZDETXLFEEJQRRE-UHFFFAOYSA-N
MW358.30 g/mol
LogP4.32
Rot. Bonds4

About N-[[4-[(5-bromo-2-fluorophenyl)methyl]oxan-4-yl]methyl]-2-methylpropan-2-amine

N-[[4-[(5-bromo-2-fluorophenyl)methyl]oxan-4-yl]methyl]-2-methylpropan-2-amine (PubChem CID 62905047) has the molecular formula C17H25BrFNO and a molecular weight of 358.30 g/mol. Its IUPAC name is N-[[4-[(5-bromo-2-fluorophenyl)methyl]oxan-4-yl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[4-[(5-bromo-2-fluorophenyl)methyl]oxan-4-yl]methyl]-2-methylpropan-2-amine
PubChem CID62905047
Molecular FormulaC17H25BrFNO
Molecular Weight358.30 g/mol
Exact Mass357.11
IUPAC NameN-[[4-[(5-bromo-2-fluorophenyl)methyl]oxan-4-yl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCC1(Cc2cc(Br)ccc2F)CCOCC1
InChIInChI=1S/C17H25BrFNO/c1-16(2,3)20-12-17(6-8-21-9-7-17)11-13-10-14(18)4-5-15(13)19/h4-5,10,20H,6-9,11-12H2,1-3H3
InChIKeyZDETXLFEEJQRRE-UHFFFAOYSA-N
XLogP4.32
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.30
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(5-bromo-2-fluorophenyl)methyl]oxan-4-yl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[4-[(5-bromo-2-fluorophenyl)methyl]oxan-4-yl]methyl]-2-methylpropan-2-amine (CID 62905047) is N-[[4-[(5-bromo-2-fluorophenyl)methyl]oxan-4-yl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[4-[(5-bromo-2-fluorophenyl)methyl]oxan-4-yl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[4-[(5-bromo-2-fluorophenyl)methyl]oxan-4-yl]methyl]-2-methylpropan-2-amine is CC(C)(C)NCC1(Cc2cc(Br)ccc2F)CCOCC1.
What is the InChIKey of N-[[4-[(5-bromo-2-fluorophenyl)methyl]oxan-4-yl]methyl]-2-methylpropan-2-amine?
The InChIKey is ZDETXLFEEJQRRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrFNO/c1-16(2,3)20-12-17(6-8-21-9-7-17)11-13-10-14(18)4-5-15(13)19/h4-5,10,20H,6-9,11-12H2,1-3H3.
What are the key properties of N-[[4-[(5-bromo-2-fluorophenyl)methyl]oxan-4-yl]methyl]-2-methylpropan-2-amine?
N-[[4-[(5-bromo-2-fluorophenyl)methyl]oxan-4-yl]methyl]-2-methylpropan-2-amine has a molecular weight of 358.30 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(5-bromo-2-fluorophenyl)methyl]oxan-4-yl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 62905047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).