2-bromo-3-fluoro-4-(1,2,3,4-tetrahydronaphthalen-1-yloxy)benzonitrile

C17H13BrFNO — CID 107534235

IUPAC2-bromo-3-fluoro-4-(1,2,3,4-tetrahydronaphthalen-1-yloxy)benzonitrile
SMILESN#Cc1ccc(OC2CCCc3ccccc32)c(F)c1Br
InChIInChI=1S/C17H13BrFNO/c18-16-12(10-20)8-9-15(17(16)19)21-14-7-3-5-11-4-1-2-6-13(11)14/h1-2,4,6,8-9,14H,3,5,7H2
InChIKeyMYEFZDWOTULHSD-UHFFFAOYSA-N
MW346.20 g/mol
LogP4.92
Rot. Bonds2

About 2-bromo-3-fluoro-4-(1,2,3,4-tetrahydronaphthalen-1-yloxy)benzonitrile

2-bromo-3-fluoro-4-(1,2,3,4-tetrahydronaphthalen-1-yloxy)benzonitrile (PubChem CID 107534235) has the molecular formula C17H13BrFNO and a molecular weight of 346.20 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-(1,2,3,4-tetrahydronaphthalen-1-yloxy)benzonitrile.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-(1,2,3,4-tetrahydronaphthalen-1-yloxy)benzonitrile
PubChem CID107534235
Molecular FormulaC17H13BrFNO
Molecular Weight346.20 g/mol
Exact Mass345.02
IUPAC Name2-bromo-3-fluoro-4-(1,2,3,4-tetrahydronaphthalen-1-yloxy)benzonitrile
SMILESN#Cc1ccc(OC2CCCc3ccccc32)c(F)c1Br
InChIInChI=1S/C17H13BrFNO/c18-16-12(10-20)8-9-15(17(16)19)21-14-7-3-5-11-4-1-2-6-13(11)14/h1-2,4,6,8-9,14H,3,5,7H2
InChIKeyMYEFZDWOTULHSD-UHFFFAOYSA-N
XLogP4.92
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.20
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-3-fluoro-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)benzonitrile
CID 107533583
3,5-difluoro-4-(1,2,3,4-tetrahydronaphthalen-1-yloxy)benzonitrile
CID 81287430
2-fluoro-6-(1,2,3,4-tetrahydronaphthalen-1-yloxy)aniline
CID 60790202
3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)benzonitrile
CID 102817746
3-fluoro-4-(1,2,3,4-tetrahydronaphthalen-1-yloxy)benzaldehyde
CID 43826149
3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)pyrazine-2-carbonitrile
CID 62683859
(1S)-1-[3-fluoro-4-(1,2,3,4-tetrahydronaphthalen-1-yloxy)phenyl]ethanamine
CID 78937764
5-iodo-2-(1,2,3,4-tetrahydronaphthalen-1-yloxy)aniline
CID 66081752
4-fluoro-5-iodo-2-(1,2,3,4-tetrahydronaphthalen-1-yloxy)aniline
CID 66101922
2-bromo-4-(2-cyclopropylethoxy)-3-fluorobenzonitrile
CID 106201470
(1R)-1-[2-(1,2,3,4-tetrahydronaphthalen-1-yloxy)phenyl]ethanamine
CID 78937787
2-(2,3-dihydro-1H-inden-1-yloxy)-3-methoxybenzonitrile
CID 117052936

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-(1,2,3,4-tetrahydronaphthalen-1-yloxy)benzonitrile?
The IUPAC name of 2-bromo-3-fluoro-4-(1,2,3,4-tetrahydronaphthalen-1-yloxy)benzonitrile (CID 107534235) is 2-bromo-3-fluoro-4-(1,2,3,4-tetrahydronaphthalen-1-yloxy)benzonitrile.
What is the SMILES notation for 2-bromo-3-fluoro-4-(1,2,3,4-tetrahydronaphthalen-1-yloxy)benzonitrile?
The canonical SMILES for 2-bromo-3-fluoro-4-(1,2,3,4-tetrahydronaphthalen-1-yloxy)benzonitrile is N#Cc1ccc(OC2CCCc3ccccc32)c(F)c1Br.
What is the InChIKey of 2-bromo-3-fluoro-4-(1,2,3,4-tetrahydronaphthalen-1-yloxy)benzonitrile?
The InChIKey is MYEFZDWOTULHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrFNO/c18-16-12(10-20)8-9-15(17(16)19)21-14-7-3-5-11-4-1-2-6-13(11)14/h1-2,4,6,8-9,14H,3,5,7H2.
What are the key properties of 2-bromo-3-fluoro-4-(1,2,3,4-tetrahydronaphthalen-1-yloxy)benzonitrile?
2-bromo-3-fluoro-4-(1,2,3,4-tetrahydronaphthalen-1-yloxy)benzonitrile has a molecular weight of 346.20 g/mol, XLogP of 4.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4-(1,2,3,4-tetrahydronaphthalen-1-yloxy)benzonitrile is sourced from PubChem (CID 107534235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).