N-(4-bromo-2,5-difluorophenyl)-3-ethoxyspiro[3.3]heptan-1-amine

C15H18BrF2NO — CID 107609814

IUPACN-(4-bromo-2,5-difluorophenyl)-3-ethoxyspiro[3.3]heptan-1-amine
SMILESCCOC1CC(Nc2cc(F)c(Br)cc2F)C12CCC2
InChIInChI=1S/C15H18BrF2NO/c1-2-20-14-8-13(15(14)4-3-5-15)19-12-7-10(17)9(16)6-11(12)18/h6-7,13-14,19H,2-5,8H2,1H3
InChIKeyVMOIFCXIUDLNFT-UHFFFAOYSA-N
MW346.22 g/mol
LogP4.49
Rot. Bonds4

About N-(4-bromo-2,5-difluorophenyl)-3-ethoxyspiro[3.3]heptan-1-amine

N-(4-bromo-2,5-difluorophenyl)-3-ethoxyspiro[3.3]heptan-1-amine (PubChem CID 107609814) has the molecular formula C15H18BrF2NO and a molecular weight of 346.22 g/mol. Its IUPAC name is N-(4-bromo-2,5-difluorophenyl)-3-ethoxyspiro[3.3]heptan-1-amine.

Molecular Properties

Compound NameN-(4-bromo-2,5-difluorophenyl)-3-ethoxyspiro[3.3]heptan-1-amine
PubChem CID107609814
Molecular FormulaC15H18BrF2NO
Molecular Weight346.22 g/mol
Exact Mass345.05
IUPAC NameN-(4-bromo-2,5-difluorophenyl)-3-ethoxyspiro[3.3]heptan-1-amine
SMILESCCOC1CC(Nc2cc(F)c(Br)cc2F)C12CCC2
InChIInChI=1S/C15H18BrF2NO/c1-2-20-14-8-13(15(14)4-3-5-15)19-12-7-10(17)9(16)6-11(12)18/h6-7,13-14,19H,2-5,8H2,1H3
InChIKeyVMOIFCXIUDLNFT-UHFFFAOYSA-N
XLogP4.49
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-(2-bromo-4-fluorophenyl)-3-ethoxyspiro[3.5]nonan-1-amine
CID 65167662
3-ethoxy-N-(3-fluoro-2-methylphenyl)spiro[3.3]heptan-1-amine
CID 65294378
N-(2,4-dibromophenyl)-3-ethoxyspiro[3.5]nonan-1-amine
CID 65167719
N-(3,5-difluorophenyl)-3-ethoxyspiro[3.3]heptan-1-amine
CID 65295033
3-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]-4-fluorobenzoic acid
CID 65294954
N-(4-bromo-3,5-dimethylphenyl)-3-ethoxyspiro[3.4]octan-1-amine
CID 107572197
N-(4-bromo-2,6-dimethylphenyl)-3-ethoxyspiro[3.3]heptan-1-amine
CID 65294226
3-ethoxy-N-(4-fluoro-2-methylphenyl)spiro[3.4]octan-1-amine
CID 64862895
N-(2,4-dimethylphenyl)-3-ethoxyspiro[3.3]heptan-1-amine
CID 65295516
N-(4-chloro-3-fluorophenyl)-3-ethoxyspiro[3.3]heptan-1-amine
CID 65295443
3-ethoxy-N-(4-methoxy-2-methylphenyl)spiro[3.3]heptan-1-amine
CID 65294774
3-ethoxy-N-(2-methylphenyl)spiro[3.3]heptan-1-amine
CID 65295229

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2,5-difluorophenyl)-3-ethoxyspiro[3.3]heptan-1-amine?
The IUPAC name of N-(4-bromo-2,5-difluorophenyl)-3-ethoxyspiro[3.3]heptan-1-amine (CID 107609814) is N-(4-bromo-2,5-difluorophenyl)-3-ethoxyspiro[3.3]heptan-1-amine.
What is the SMILES notation for N-(4-bromo-2,5-difluorophenyl)-3-ethoxyspiro[3.3]heptan-1-amine?
The canonical SMILES for N-(4-bromo-2,5-difluorophenyl)-3-ethoxyspiro[3.3]heptan-1-amine is CCOC1CC(Nc2cc(F)c(Br)cc2F)C12CCC2.
What is the InChIKey of N-(4-bromo-2,5-difluorophenyl)-3-ethoxyspiro[3.3]heptan-1-amine?
The InChIKey is VMOIFCXIUDLNFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrF2NO/c1-2-20-14-8-13(15(14)4-3-5-15)19-12-7-10(17)9(16)6-11(12)18/h6-7,13-14,19H,2-5,8H2,1H3.
What are the key properties of N-(4-bromo-2,5-difluorophenyl)-3-ethoxyspiro[3.3]heptan-1-amine?
N-(4-bromo-2,5-difluorophenyl)-3-ethoxyspiro[3.3]heptan-1-amine has a molecular weight of 346.22 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2,5-difluorophenyl)-3-ethoxyspiro[3.3]heptan-1-amine is sourced from PubChem (CID 107609814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).