N-[(3-bromo-2-fluorophenyl)-(5-oxaspiro[3.5]nonan-8-yl)methyl]ethanamine

C17H23BrFNO — CID 107953361

IUPACN-[(3-bromo-2-fluorophenyl)-(5-oxaspiro[3.5]nonan-8-yl)methyl]ethanamine
SMILESCCNC(c1cccc(Br)c1F)C1CCOC2(CCC2)C1
InChIInChI=1S/C17H23BrFNO/c1-2-20-16(13-5-3-6-14(18)15(13)19)12-7-10-21-17(11-12)8-4-9-17/h3,5-6,12,16,20H,2,4,7-11H2,1H3
InChIKeyMFVVFVXEVFKJKS-UHFFFAOYSA-N
MW356.28 g/mol
LogP4.59
Rot. Bonds4

About N-[(3-bromo-2-fluorophenyl)-(5-oxaspiro[3.5]nonan-8-yl)methyl]ethanamine

N-[(3-bromo-2-fluorophenyl)-(5-oxaspiro[3.5]nonan-8-yl)methyl]ethanamine (PubChem CID 107953361) has the molecular formula C17H23BrFNO and a molecular weight of 356.28 g/mol. Its IUPAC name is N-[(3-bromo-2-fluorophenyl)-(5-oxaspiro[3.5]nonan-8-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-bromo-2-fluorophenyl)-(5-oxaspiro[3.5]nonan-8-yl)methyl]ethanamine
PubChem CID107953361
Molecular FormulaC17H23BrFNO
Molecular Weight356.28 g/mol
Exact Mass355.09
IUPAC NameN-[(3-bromo-2-fluorophenyl)-(5-oxaspiro[3.5]nonan-8-yl)methyl]ethanamine
SMILESCCNC(c1cccc(Br)c1F)C1CCOC2(CCC2)C1
InChIInChI=1S/C17H23BrFNO/c1-2-20-16(13-5-3-6-14(18)15(13)19)12-7-10-21-17(11-12)8-4-9-17/h3,5-6,12,16,20H,2,4,7-11H2,1H3
InChIKeyMFVVFVXEVFKJKS-UHFFFAOYSA-N
XLogP4.59
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 ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2-fluoro-3-methylphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methyl]ethanamine
CID 105010288
[(3-bromo-2-fluorophenyl)-(6-oxaspiro[4.5]decan-9-yl)methyl]hydrazine
CID 107954284
N-[(3-bromo-2-fluorophenyl)-cycloheptylmethyl]ethanamine
CID 106645693
N-[(2-chloro-4-fluorophenyl)-(5-oxaspiro[3.5]nonan-8-yl)methyl]ethanamine
CID 79909226
N-[(4,5-dibromothiophen-2-yl)-(5-oxaspiro[3.5]nonan-8-yl)methyl]ethanamine
CID 105010368
N-[(2-chlorofuran-3-yl)-(6-oxaspiro[4.5]decan-9-yl)methyl]ethanamine
CID 106692703
N-[(2,5-dichlorothiophen-3-yl)-(5-oxaspiro[3.5]nonan-8-yl)methyl]ethanamine
CID 107968699
N-[furan-2-yl(1-oxaspiro[5.5]undecan-4-yl)methyl]ethanamine
CID 79914001
N-[(2,3-difluorophenyl)-(oxolan-3-yl)methyl]ethanamine
CID 65330309
N-[(2-bromofuran-3-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methyl]ethanamine
CID 106858272
[(3-chloro-2-fluorophenyl)-(6-oxaspiro[4.5]decan-9-yl)methyl]hydrazine
CID 105223476
N-[(2-methylpyrazol-3-yl)-(5-oxaspiro[3.5]nonan-8-yl)methyl]ethanamine
CID 105166196

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-2-fluorophenyl)-(5-oxaspiro[3.5]nonan-8-yl)methyl]ethanamine?
The IUPAC name of N-[(3-bromo-2-fluorophenyl)-(5-oxaspiro[3.5]nonan-8-yl)methyl]ethanamine (CID 107953361) is N-[(3-bromo-2-fluorophenyl)-(5-oxaspiro[3.5]nonan-8-yl)methyl]ethanamine.
What is the SMILES notation for N-[(3-bromo-2-fluorophenyl)-(5-oxaspiro[3.5]nonan-8-yl)methyl]ethanamine?
The canonical SMILES for N-[(3-bromo-2-fluorophenyl)-(5-oxaspiro[3.5]nonan-8-yl)methyl]ethanamine is CCNC(c1cccc(Br)c1F)C1CCOC2(CCC2)C1.
What is the InChIKey of N-[(3-bromo-2-fluorophenyl)-(5-oxaspiro[3.5]nonan-8-yl)methyl]ethanamine?
The InChIKey is MFVVFVXEVFKJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrFNO/c1-2-20-16(13-5-3-6-14(18)15(13)19)12-7-10-21-17(11-12)8-4-9-17/h3,5-6,12,16,20H,2,4,7-11H2,1H3.
What are the key properties of N-[(3-bromo-2-fluorophenyl)-(5-oxaspiro[3.5]nonan-8-yl)methyl]ethanamine?
N-[(3-bromo-2-fluorophenyl)-(5-oxaspiro[3.5]nonan-8-yl)methyl]ethanamine has a molecular weight of 356.28 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-2-fluorophenyl)-(5-oxaspiro[3.5]nonan-8-yl)methyl]ethanamine is sourced from PubChem (CID 107953361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).