N-[(2-bromo-5-fluorophenyl)methyl]-1-(1-oxaspiro[4.5]decan-2-yl)methanamine

C17H23BrFNO — CID 102896931

IUPACN-[(2-bromo-5-fluorophenyl)methyl]-1-(1-oxaspiro[4.5]decan-2-yl)methanamine
SMILESFc1ccc(Br)c(CNCC2CCC3(CCCCC3)O2)c1
InChIInChI=1S/C17H23BrFNO/c18-16-5-4-14(19)10-13(16)11-20-12-15-6-9-17(21-15)7-2-1-3-8-17/h4-5,10,15,20H,1-3,6-9,11-12H2
InChIKeyUUOLOFILVLHXLL-UHFFFAOYSA-N
MW356.28 g/mol
LogP4.56
Rot. Bonds4

About N-[(2-bromo-5-fluorophenyl)methyl]-1-(1-oxaspiro[4.5]decan-2-yl)methanamine

N-[(2-bromo-5-fluorophenyl)methyl]-1-(1-oxaspiro[4.5]decan-2-yl)methanamine (PubChem CID 102896931) has the molecular formula C17H23BrFNO and a molecular weight of 356.28 g/mol. Its IUPAC name is N-[(2-bromo-5-fluorophenyl)methyl]-1-(1-oxaspiro[4.5]decan-2-yl)methanamine.

Molecular Properties

Compound NameN-[(2-bromo-5-fluorophenyl)methyl]-1-(1-oxaspiro[4.5]decan-2-yl)methanamine
PubChem CID102896931
Molecular FormulaC17H23BrFNO
Molecular Weight356.28 g/mol
Exact Mass355.09
IUPAC NameN-[(2-bromo-5-fluorophenyl)methyl]-1-(1-oxaspiro[4.5]decan-2-yl)methanamine
SMILESFc1ccc(Br)c(CNCC2CCC3(CCCCC3)O2)c1
InChIInChI=1S/C17H23BrFNO/c18-16-5-4-14(19)10-13(16)11-20-12-15-6-9-17(21-15)7-2-1-3-8-17/h4-5,10,15,20H,1-3,6-9,11-12H2
InChIKeyUUOLOFILVLHXLL-UHFFFAOYSA-N
XLogP4.56
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.28
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2,4-difluorophenyl)methyl]-1-(1-oxaspiro[4.5]decan-2-yl)methanamine
CID 102897175
N-[(2-bromophenyl)methyl]-1-(1-oxaspiro[4.4]nonan-2-yl)methanamine
CID 102896978
N-[(4-fluorophenyl)methyl]-1-(1-oxaspiro[4.5]decan-2-yl)methanamine
CID 102896687
N-[(2-methylphenyl)methyl]-1-(1-oxaspiro[4.4]nonan-2-yl)methanamine
CID 102896894
1-(1-oxaspiro[4.5]decan-2-yl)-N-(pyridin-4-ylmethyl)methanamine
CID 102896758
N-[(4-methylphenyl)methyl]-1-(1-oxaspiro[4.5]decan-2-yl)methanamine
CID 102896721
2-chloro-4-fluoro-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline
CID 102896790
N-[(5-ethylthiophen-2-yl)methyl]-1-(1-oxaspiro[4.5]decan-2-yl)methanamine
CID 106010999
N-[(2-bromo-5-fluorophenyl)methyl]spiro[3.5]nonan-3-amine
CID 102951559
5-bromo-2-fluoro-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline
CID 102896854
4-bromo-3-methoxy-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline
CID 102897684
N-[(3-ethylthiophen-2-yl)methyl]-1-(1-oxaspiro[4.5]decan-2-yl)methanamine
CID 102897512

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-fluorophenyl)methyl]-1-(1-oxaspiro[4.5]decan-2-yl)methanamine?
The IUPAC name of N-[(2-bromo-5-fluorophenyl)methyl]-1-(1-oxaspiro[4.5]decan-2-yl)methanamine (CID 102896931) is N-[(2-bromo-5-fluorophenyl)methyl]-1-(1-oxaspiro[4.5]decan-2-yl)methanamine.
What is the SMILES notation for N-[(2-bromo-5-fluorophenyl)methyl]-1-(1-oxaspiro[4.5]decan-2-yl)methanamine?
The canonical SMILES for N-[(2-bromo-5-fluorophenyl)methyl]-1-(1-oxaspiro[4.5]decan-2-yl)methanamine is Fc1ccc(Br)c(CNCC2CCC3(CCCCC3)O2)c1.
What is the InChIKey of N-[(2-bromo-5-fluorophenyl)methyl]-1-(1-oxaspiro[4.5]decan-2-yl)methanamine?
The InChIKey is UUOLOFILVLHXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrFNO/c18-16-5-4-14(19)10-13(16)11-20-12-15-6-9-17(21-15)7-2-1-3-8-17/h4-5,10,15,20H,1-3,6-9,11-12H2.
What are the key properties of N-[(2-bromo-5-fluorophenyl)methyl]-1-(1-oxaspiro[4.5]decan-2-yl)methanamine?
N-[(2-bromo-5-fluorophenyl)methyl]-1-(1-oxaspiro[4.5]decan-2-yl)methanamine has a molecular weight of 356.28 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-5-fluorophenyl)methyl]-1-(1-oxaspiro[4.5]decan-2-yl)methanamine is sourced from PubChem (CID 102896931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).