N-[(5-bromo-2-fluorophenyl)-(4-ethoxyoxan-4-yl)methyl]ethanamine

C16H23BrFNO2 — CID 116765825

IUPACN-[(5-bromo-2-fluorophenyl)-(4-ethoxyoxan-4-yl)methyl]ethanamine
SMILESCCNC(c1cc(Br)ccc1F)C1(OCC)CCOCC1
InChIInChI=1S/C16H23BrFNO2/c1-3-19-15(13-11-12(17)5-6-14(13)18)16(21-4-2)7-9-20-10-8-16/h5-6,11,15,19H,3-4,7-10H2,1-2H3
InChIKeyRBTKVBIZWKMNLE-UHFFFAOYSA-N
MW360.27 g/mol
LogP3.82
Rot. Bonds6

About N-[(5-bromo-2-fluorophenyl)-(4-ethoxyoxan-4-yl)methyl]ethanamine

N-[(5-bromo-2-fluorophenyl)-(4-ethoxyoxan-4-yl)methyl]ethanamine (PubChem CID 116765825) has the molecular formula C16H23BrFNO2 and a molecular weight of 360.27 g/mol. Its IUPAC name is N-[(5-bromo-2-fluorophenyl)-(4-ethoxyoxan-4-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(5-bromo-2-fluorophenyl)-(4-ethoxyoxan-4-yl)methyl]ethanamine
PubChem CID116765825
Molecular FormulaC16H23BrFNO2
Molecular Weight360.27 g/mol
Exact Mass359.09
IUPAC NameN-[(5-bromo-2-fluorophenyl)-(4-ethoxyoxan-4-yl)methyl]ethanamine
SMILESCCNC(c1cc(Br)ccc1F)C1(OCC)CCOCC1
InChIInChI=1S/C16H23BrFNO2/c1-3-19-15(13-11-12(17)5-6-14(13)18)16(21-4-2)7-9-20-10-8-16/h5-6,11,15,19H,3-4,7-10H2,1-2H3
InChIKeyRBTKVBIZWKMNLE-UHFFFAOYSA-N
XLogP3.82
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.27
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1-ethoxycyclopentyl)-(2-fluoro-5-methylphenyl)methyl]ethanamine
CID 116762140
N-[(5-bromo-2-fluorophenyl)-(1-ethylcyclopentyl)methyl]ethanamine
CID 105011844
N-[(1-ethoxycyclopentyl)-(2,3,4-trifluorophenyl)methyl]ethanamine
CID 116762310
(5-bromo-2-fluorophenyl)-(1-ethoxycyclopentyl)methanamine
CID 116761622
1-(3,4-difluorophenyl)-1-(4-ethoxyoxan-4-yl)-N-methylmethanamine
CID 116765724
(5-bromo-2-fluorophenyl)-(1-ethoxycyclohexyl)methanol
CID 116753761
N-[(4-ethoxyoxan-4-yl)-(5-fluoro-3-pyridinyl)methyl]ethanamine
CID 116765908
2-(5-bromo-2-fluorophenyl)-1-(1-ethoxycyclopentyl)-N-ethylethanamine
CID 116762133
N-[(2,3-difluorophenyl)-(4-methoxyoxan-4-yl)methyl]ethanamine
CID 116765066
N-[2,3-dihydrofuran-5-yl-(4-ethoxyoxan-4-yl)methyl]ethanamine
CID 102652255
N-[(5-bromo-2-fluorophenyl)-(4-ethoxyphenyl)methyl]ethanamine
CID 43489424
N-[(4-ethoxyoxan-4-yl)-(6-methyl-3-pyridinyl)methyl]ethanamine
CID 116765942

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-fluorophenyl)-(4-ethoxyoxan-4-yl)methyl]ethanamine?
The IUPAC name of N-[(5-bromo-2-fluorophenyl)-(4-ethoxyoxan-4-yl)methyl]ethanamine (CID 116765825) is N-[(5-bromo-2-fluorophenyl)-(4-ethoxyoxan-4-yl)methyl]ethanamine.
What is the SMILES notation for N-[(5-bromo-2-fluorophenyl)-(4-ethoxyoxan-4-yl)methyl]ethanamine?
The canonical SMILES for N-[(5-bromo-2-fluorophenyl)-(4-ethoxyoxan-4-yl)methyl]ethanamine is CCNC(c1cc(Br)ccc1F)C1(OCC)CCOCC1.
What is the InChIKey of N-[(5-bromo-2-fluorophenyl)-(4-ethoxyoxan-4-yl)methyl]ethanamine?
The InChIKey is RBTKVBIZWKMNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrFNO2/c1-3-19-15(13-11-12(17)5-6-14(13)18)16(21-4-2)7-9-20-10-8-16/h5-6,11,15,19H,3-4,7-10H2,1-2H3.
What are the key properties of N-[(5-bromo-2-fluorophenyl)-(4-ethoxyoxan-4-yl)methyl]ethanamine?
N-[(5-bromo-2-fluorophenyl)-(4-ethoxyoxan-4-yl)methyl]ethanamine has a molecular weight of 360.27 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-fluorophenyl)-(4-ethoxyoxan-4-yl)methyl]ethanamine is sourced from PubChem (CID 116765825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).