3-bromo-5-fluoro-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethoxy)aniline

C17H17BrFNO — CID 63771567

IUPAC3-bromo-5-fluoro-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethoxy)aniline
SMILESNc1cc(F)cc(Br)c1OCC1CCCc2ccccc21
InChIInChI=1S/C17H17BrFNO/c18-15-8-13(19)9-16(20)17(15)21-10-12-6-3-5-11-4-1-2-7-14(11)12/h1-2,4,7-9,12H,3,5-6,10,20H2
InChIKeyICMOYOMAWWSJMP-UHFFFAOYSA-N
MW350.23 g/mol
LogP4.67
Rot. Bonds3

About 3-bromo-5-fluoro-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethoxy)aniline

3-bromo-5-fluoro-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethoxy)aniline (PubChem CID 63771567) has the molecular formula C17H17BrFNO and a molecular weight of 350.23 g/mol. Its IUPAC name is 3-bromo-5-fluoro-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethoxy)aniline.

Molecular Properties

Compound Name3-bromo-5-fluoro-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethoxy)aniline
PubChem CID63771567
Molecular FormulaC17H17BrFNO
Molecular Weight350.23 g/mol
Exact Mass349.05
IUPAC Name3-bromo-5-fluoro-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethoxy)aniline
SMILESNc1cc(F)cc(Br)c1OCC1CCCc2ccccc21
InChIInChI=1S/C17H17BrFNO/c18-15-8-13(19)9-16(20)17(15)21-10-12-6-3-5-11-4-1-2-7-14(11)12/h1-2,4,7-9,12H,3,5-6,10,20H2
InChIKeyICMOYOMAWWSJMP-UHFFFAOYSA-N
XLogP4.67
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.23
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-2-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)-5-fluoroaniline
CID 79223415
3-chloro-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethoxy)aniline
CID 107715792
1-[(5-bromo-2-fluorophenoxy)methyl]-1,2,3,4-tetrahydronaphthalene
CID 114672636
1-[[2-(chloromethyl)-6-fluorophenoxy]methyl]-1,2,3,4-tetrahydronaphthalene
CID 115956622
1-[(2,6-dimethylphenoxy)methyl]-1,2,3,4-tetrahydronaphthalene
CID 83056818
[3-bromo-4-(1,2,3,4-tetrahydronaphthalen-1-ylmethoxy)phenyl]methanamine
CID 63771057
4-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethoxy)aniline
CID 63771052
2-chloro-4-(1,2,3,4-tetrahydronaphthalen-1-ylmethoxy)aniline
CID 63772089
2-bromo-6-chloro-4-fluoro-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)aniline
CID 107611468
1-[[4-(chloromethyl)-2-fluorophenoxy]methyl]-1,2,3,4-tetrahydronaphthalene
CID 107691161
4-fluoro-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)aniline
CID 79147734
1-(bromomethyl)-1,2,3,4-tetrahydronaphthalene
CID 13067239

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-fluoro-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethoxy)aniline?
The IUPAC name of 3-bromo-5-fluoro-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethoxy)aniline (CID 63771567) is 3-bromo-5-fluoro-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethoxy)aniline.
What is the SMILES notation for 3-bromo-5-fluoro-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethoxy)aniline?
The canonical SMILES for 3-bromo-5-fluoro-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethoxy)aniline is Nc1cc(F)cc(Br)c1OCC1CCCc2ccccc21.
What is the InChIKey of 3-bromo-5-fluoro-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethoxy)aniline?
The InChIKey is ICMOYOMAWWSJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrFNO/c18-15-8-13(19)9-16(20)17(15)21-10-12-6-3-5-11-4-1-2-7-14(11)12/h1-2,4,7-9,12H,3,5-6,10,20H2.
What are the key properties of 3-bromo-5-fluoro-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethoxy)aniline?
3-bromo-5-fluoro-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethoxy)aniline has a molecular weight of 350.23 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-fluoro-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethoxy)aniline is sourced from PubChem (CID 63771567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).