3,5-difluoro-4-(1,2,3,4-tetrahydronaphthalen-1-yloxy)benzonitrile

C17H13F2NO — CID 81287430

IUPAC3,5-difluoro-4-(1,2,3,4-tetrahydronaphthalen-1-yloxy)benzonitrile
SMILESN#Cc1cc(F)c(OC2CCCc3ccccc32)c(F)c1
InChIInChI=1S/C17H13F2NO/c18-14-8-11(10-20)9-15(19)17(14)21-16-7-3-5-12-4-1-2-6-13(12)16/h1-2,4,6,8-9,16H,3,5,7H2
InChIKeyQTTCDFIIPKOBQM-UHFFFAOYSA-N
MW285.29 g/mol
LogP4.29
Rot. Bonds2

About 3,5-difluoro-4-(1,2,3,4-tetrahydronaphthalen-1-yloxy)benzonitrile

3,5-difluoro-4-(1,2,3,4-tetrahydronaphthalen-1-yloxy)benzonitrile (PubChem CID 81287430) has the molecular formula C17H13F2NO and a molecular weight of 285.29 g/mol. Its IUPAC name is 3,5-difluoro-4-(1,2,3,4-tetrahydronaphthalen-1-yloxy)benzonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-(1,2,3,4-tetrahydronaphthalen-1-yloxy)benzonitrile
PubChem CID81287430
Molecular FormulaC17H13F2NO
Molecular Weight285.29 g/mol
Exact Mass285.10
IUPAC Name3,5-difluoro-4-(1,2,3,4-tetrahydronaphthalen-1-yloxy)benzonitrile
SMILESN#Cc1cc(F)c(OC2CCCc3ccccc32)c(F)c1
InChIInChI=1S/C17H13F2NO/c18-14-8-11(10-20)9-15(19)17(14)21-16-7-3-5-12-4-1-2-6-13(12)16/h1-2,4,6,8-9,16H,3,5,7H2
InChIKeyQTTCDFIIPKOBQM-UHFFFAOYSA-N
XLogP4.29
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)benzonitrile
CID 102817746
2-bromo-3-fluoro-4-(1,2,3,4-tetrahydronaphthalen-1-yloxy)benzonitrile
CID 107534235
3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)pyrazine-2-carbonitrile
CID 62683859
2-fluoro-6-(1,2,3,4-tetrahydronaphthalen-1-yloxy)aniline
CID 60790202
3-fluoro-4-(1,2,3,4-tetrahydronaphthalen-1-yloxy)benzaldehyde
CID 43826149
5-chloro-3-fluoro-2-(1,2,3,4-tetrahydronaphthalen-1-yloxy)pyridine
CID 79727300
4-fluoro-5-iodo-2-(1,2,3,4-tetrahydronaphthalen-1-yloxy)aniline
CID 66101922
2-[2-amino-5-(1,2,3,4-tetrahydronaphthalen-1-yloxy)phenyl]acetonitrile
CID 102624855
(1S)-1-[3-fluoro-4-(1,2,3,4-tetrahydronaphthalen-1-yloxy)phenyl]ethanamine
CID 78937764
1,2,3,4-tetrahydronaphthalen-1-yl 3-amino-4-fluorobenzoate
CID 61279911
1,2,3,4-tetrahydronaphthalen-1-yl 3-fluoropyridine-4-carboxylate
CID 115646681
2-(2,3-dihydro-1H-inden-1-yloxy)-3-methoxybenzonitrile
CID 117052936

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-(1,2,3,4-tetrahydronaphthalen-1-yloxy)benzonitrile?
The IUPAC name of 3,5-difluoro-4-(1,2,3,4-tetrahydronaphthalen-1-yloxy)benzonitrile (CID 81287430) is 3,5-difluoro-4-(1,2,3,4-tetrahydronaphthalen-1-yloxy)benzonitrile.
What is the SMILES notation for 3,5-difluoro-4-(1,2,3,4-tetrahydronaphthalen-1-yloxy)benzonitrile?
The canonical SMILES for 3,5-difluoro-4-(1,2,3,4-tetrahydronaphthalen-1-yloxy)benzonitrile is N#Cc1cc(F)c(OC2CCCc3ccccc32)c(F)c1.
What is the InChIKey of 3,5-difluoro-4-(1,2,3,4-tetrahydronaphthalen-1-yloxy)benzonitrile?
The InChIKey is QTTCDFIIPKOBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2NO/c18-14-8-11(10-20)9-15(19)17(14)21-16-7-3-5-12-4-1-2-6-13(12)16/h1-2,4,6,8-9,16H,3,5,7H2.
What are the key properties of 3,5-difluoro-4-(1,2,3,4-tetrahydronaphthalen-1-yloxy)benzonitrile?
3,5-difluoro-4-(1,2,3,4-tetrahydronaphthalen-1-yloxy)benzonitrile has a molecular weight of 285.29 g/mol, XLogP of 4.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-(1,2,3,4-tetrahydronaphthalen-1-yloxy)benzonitrile is sourced from PubChem (CID 81287430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).