5-bromo-2-fluoro-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline

C16H21BrFNO — CID 102896854

IUPAC5-bromo-2-fluoro-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline
SMILESFc1ccc(Br)cc1NCC1CCC2(CCCCC2)O1
InChIInChI=1S/C16H21BrFNO/c17-12-4-5-14(18)15(10-12)19-11-13-6-9-16(20-13)7-2-1-3-8-16/h4-5,10,13,19H,1-3,6-9,11H2
InChIKeyMMUSLMXGOGEGCX-UHFFFAOYSA-N
MW342.25 g/mol
LogP4.88
Rot. Bonds3

About 5-bromo-2-fluoro-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline

5-bromo-2-fluoro-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline (PubChem CID 102896854) has the molecular formula C16H21BrFNO and a molecular weight of 342.25 g/mol. Its IUPAC name is 5-bromo-2-fluoro-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline.

Molecular Properties

Compound Name5-bromo-2-fluoro-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline
PubChem CID102896854
Molecular FormulaC16H21BrFNO
Molecular Weight342.25 g/mol
Exact Mass341.08
IUPAC Name5-bromo-2-fluoro-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline
SMILESFc1ccc(Br)cc1NCC1CCC2(CCCCC2)O1
InChIInChI=1S/C16H21BrFNO/c17-12-4-5-14(18)15(10-12)19-11-13-6-9-16(20-13)7-2-1-3-8-16/h4-5,10,13,19H,1-3,6-9,11H2
InChIKeyMMUSLMXGOGEGCX-UHFFFAOYSA-N
XLogP4.88
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.25
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-fluoro-5-methyl-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline
CID 102896766
4-bromo-2-chloro-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline
CID 102896799
2-fluoro-5-methoxy-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline
CID 102897506
2,5-dichloro-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline
CID 102896565
3-bromo-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline
CID 102896680
2-chloro-4-fluoro-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline
CID 102896790
2-bromo-3-methyl-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline
CID 102897644
2-fluoro-5-(1-oxaspiro[4.5]decan-2-ylmethylamino)benzonitrile
CID 102847090
3-bromo-5-methyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline
CID 107583161
2-chloro-4-iodo-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline
CID 107606565
4-bromo-3,5-dimethyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline
CID 107573556
3-bromo-4-methyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline
CID 102897283

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-fluoro-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline?
The IUPAC name of 5-bromo-2-fluoro-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline (CID 102896854) is 5-bromo-2-fluoro-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline.
What is the SMILES notation for 5-bromo-2-fluoro-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline?
The canonical SMILES for 5-bromo-2-fluoro-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline is Fc1ccc(Br)cc1NCC1CCC2(CCCCC2)O1.
What is the InChIKey of 5-bromo-2-fluoro-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline?
The InChIKey is MMUSLMXGOGEGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrFNO/c17-12-4-5-14(18)15(10-12)19-11-13-6-9-16(20-13)7-2-1-3-8-16/h4-5,10,13,19H,1-3,6-9,11H2.
What are the key properties of 5-bromo-2-fluoro-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline?
5-bromo-2-fluoro-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline has a molecular weight of 342.25 g/mol, XLogP of 4.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-fluoro-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline is sourced from PubChem (CID 102896854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).