(2-bromo-5-fluorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine

C17H23BrFNO — CID 105016281

IUPAC(2-bromo-5-fluorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine
SMILESNC(c1cc(F)ccc1Br)C1CCOC2(CCCCC2)C1
InChIInChI=1S/C17H23BrFNO/c18-15-5-4-13(19)10-14(15)16(20)12-6-9-21-17(11-12)7-2-1-3-8-17/h4-5,10,12,16H,1-3,6-9,11,20H2
InChIKeyNMMGILNNVGYDFZ-UHFFFAOYSA-N
MW356.28 g/mol
LogP4.72
Rot. Bonds2

About (2-bromo-5-fluorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine

(2-bromo-5-fluorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine (PubChem CID 105016281) has the molecular formula C17H23BrFNO and a molecular weight of 356.28 g/mol. Its IUPAC name is (2-bromo-5-fluorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine.

Molecular Properties

Compound Name(2-bromo-5-fluorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine
PubChem CID105016281
Molecular FormulaC17H23BrFNO
Molecular Weight356.28 g/mol
Exact Mass355.09
IUPAC Name(2-bromo-5-fluorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine
SMILESNC(c1cc(F)ccc1Br)C1CCOC2(CCCCC2)C1
InChIInChI=1S/C17H23BrFNO/c18-15-5-4-13(19)10-14(15)16(20)12-6-9-21-17(11-12)7-2-1-3-8-17/h4-5,10,12,16H,1-3,6-9,11,20H2
InChIKeyNMMGILNNVGYDFZ-UHFFFAOYSA-N
XLogP4.72
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.28
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(2-bromo-5-fluorophenyl)-(6-oxaspiro[4.5]decan-9-yl)methyl]hydrazine
CID 105325503
(2-bromophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine
CID 79915288
(2-bromo-5-methoxyphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanamine
CID 105166248
(2-bromo-4-methylphenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine
CID 105016287
(5-bromo-2-chlorophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanamine
CID 105016683
(2-chloro-3-fluorophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanamine
CID 105016808
(2-bromo-5-fluorophenyl)-cyclopropylmethanamine
CID 71743656
[(2,5-difluorophenyl)-(6-oxaspiro[4.5]decan-9-yl)methyl]hydrazine
CID 105219487
(2,4-difluoro-5-methylphenyl)-(6-oxaspiro[4.5]decan-9-yl)methanamine
CID 105016664
(4-bromophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanamine
CID 79922225
(4-bromo-2,6-difluorophenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanamine
CID 105010389
(2-chloro-3-fluorophenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanamine
CID 105010217

Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-fluorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine?
The IUPAC name of (2-bromo-5-fluorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine (CID 105016281) is (2-bromo-5-fluorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine.
What is the SMILES notation for (2-bromo-5-fluorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine?
The canonical SMILES for (2-bromo-5-fluorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine is NC(c1cc(F)ccc1Br)C1CCOC2(CCCCC2)C1.
What is the InChIKey of (2-bromo-5-fluorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine?
The InChIKey is NMMGILNNVGYDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrFNO/c18-15-5-4-13(19)10-14(15)16(20)12-6-9-21-17(11-12)7-2-1-3-8-17/h4-5,10,12,16H,1-3,6-9,11,20H2.
What are the key properties of (2-bromo-5-fluorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine?
(2-bromo-5-fluorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine has a molecular weight of 356.28 g/mol, XLogP of 4.72, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-fluorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine is sourced from PubChem (CID 105016281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).