N-[(5-bromo-2-fluorophenyl)methyl]-3-ethoxyspiro[3.3]heptan-1-amine

C16H21BrFNO — CID 65294569

IUPACN-[(5-bromo-2-fluorophenyl)methyl]-3-ethoxyspiro[3.3]heptan-1-amine
SMILESCCOC1CC(NCc2cc(Br)ccc2F)C12CCC2
InChIInChI=1S/C16H21BrFNO/c1-2-20-15-9-14(16(15)6-3-7-16)19-10-11-8-12(17)4-5-13(11)18/h4-5,8,14-15,19H,2-3,6-7,9-10H2,1H3
InChIKeyPYHITBQSJJEUHU-UHFFFAOYSA-N
MW342.25 g/mol
LogP4.03
Rot. Bonds5

About N-[(5-bromo-2-fluorophenyl)methyl]-3-ethoxyspiro[3.3]heptan-1-amine

N-[(5-bromo-2-fluorophenyl)methyl]-3-ethoxyspiro[3.3]heptan-1-amine (PubChem CID 65294569) has the molecular formula C16H21BrFNO and a molecular weight of 342.25 g/mol. Its IUPAC name is N-[(5-bromo-2-fluorophenyl)methyl]-3-ethoxyspiro[3.3]heptan-1-amine.

Molecular Properties

Compound NameN-[(5-bromo-2-fluorophenyl)methyl]-3-ethoxyspiro[3.3]heptan-1-amine
PubChem CID65294569
Molecular FormulaC16H21BrFNO
Molecular Weight342.25 g/mol
Exact Mass341.08
IUPAC NameN-[(5-bromo-2-fluorophenyl)methyl]-3-ethoxyspiro[3.3]heptan-1-amine
SMILESCCOC1CC(NCc2cc(Br)ccc2F)C12CCC2
InChIInChI=1S/C16H21BrFNO/c1-2-20-15-9-14(16(15)6-3-7-16)19-10-11-8-12(17)4-5-13(11)18/h4-5,8,14-15,19H,2-3,6-7,9-10H2,1H3
InChIKeyPYHITBQSJJEUHU-UHFFFAOYSA-N
XLogP4.03
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.25
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-ethoxy-N-[(2-fluorophenyl)methyl]spiro[3.3]heptan-1-amine
CID 65295573
3-ethoxy-N-[(2-ethylphenyl)methyl]spiro[3.3]heptan-1-amine
CID 65294485
N-[(2-chlorophenyl)methyl]-3-ethoxyspiro[3.3]heptan-1-amine
CID 65295569
N-[(5-bromo-2-fluorophenyl)methyl]-2,2-dimethylcyclopropan-1-amine
CID 61221751
3-ethoxy-N-[(4-methylphenyl)methyl]spiro[3.3]heptan-1-amine
CID 65295035
N-(5-bromo-2-chlorophenyl)-3-ethoxyspiro[3.5]nonan-1-amine
CID 65169393
3-(5-bromo-2-fluorophenoxy)-N-ethylspiro[3.5]nonan-1-amine
CID 114677226
N-(2,4-dibromophenyl)-3-ethoxyspiro[3.5]nonan-1-amine
CID 65167719
N-(4-bromophenyl)-3-ethoxyspiro[3.4]octan-1-amine
CID 64863463
3-ethoxy-N-[(5-ethylthiophen-2-yl)methyl]spiro[3.3]heptan-1-amine
CID 103700293
N-(4-chloro-3-fluorophenyl)-3-ethoxyspiro[3.3]heptan-1-amine
CID 65295443
3-ethoxy-N-[(3-methyl-4-pyridinyl)methyl]spiro[3.4]octan-1-amine
CID 114699252

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-3-ethoxyspiro[3.3]heptan-1-amine?
The IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-3-ethoxyspiro[3.3]heptan-1-amine (CID 65294569) is N-[(5-bromo-2-fluorophenyl)methyl]-3-ethoxyspiro[3.3]heptan-1-amine.
What is the SMILES notation for N-[(5-bromo-2-fluorophenyl)methyl]-3-ethoxyspiro[3.3]heptan-1-amine?
The canonical SMILES for N-[(5-bromo-2-fluorophenyl)methyl]-3-ethoxyspiro[3.3]heptan-1-amine is CCOC1CC(NCc2cc(Br)ccc2F)C12CCC2.
What is the InChIKey of N-[(5-bromo-2-fluorophenyl)methyl]-3-ethoxyspiro[3.3]heptan-1-amine?
The InChIKey is PYHITBQSJJEUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrFNO/c1-2-20-15-9-14(16(15)6-3-7-16)19-10-11-8-12(17)4-5-13(11)18/h4-5,8,14-15,19H,2-3,6-7,9-10H2,1H3.
What are the key properties of N-[(5-bromo-2-fluorophenyl)methyl]-3-ethoxyspiro[3.3]heptan-1-amine?
N-[(5-bromo-2-fluorophenyl)methyl]-3-ethoxyspiro[3.3]heptan-1-amine has a molecular weight of 342.25 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-fluorophenyl)methyl]-3-ethoxyspiro[3.3]heptan-1-amine is sourced from PubChem (CID 65294569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).