2-[5-(trifluoromethoxy)naphthalen-1-yl]acetonitrile

C13H8F3NO — CID 166641126

IUPAC2-[5-(trifluoromethoxy)naphthalen-1-yl]acetonitrile
SMILESN#CCc1cccc2c(OC(F)(F)F)cccc12
InChIInChI=1S/C13H8F3NO/c14-13(15,16)18-12-6-2-4-10-9(7-8-17)3-1-5-11(10)12/h1-6H,7H2
InChIKeyXZRFXPNJQCYSAW-UHFFFAOYSA-N
MW251.21 g/mol
LogP3.80
Rot. Bonds2

About 2-[5-(trifluoromethoxy)naphthalen-1-yl]acetonitrile

2-[5-(trifluoromethoxy)naphthalen-1-yl]acetonitrile (PubChem CID 166641126) has the molecular formula C13H8F3NO and a molecular weight of 251.21 g/mol. Its IUPAC name is 2-[5-(trifluoromethoxy)naphthalen-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-(trifluoromethoxy)naphthalen-1-yl]acetonitrile
PubChem CID166641126
Molecular FormulaC13H8F3NO
Molecular Weight251.21 g/mol
Exact Mass251.06
IUPAC Name2-[5-(trifluoromethoxy)naphthalen-1-yl]acetonitrile
SMILESN#CCc1cccc2c(OC(F)(F)F)cccc12
InChIInChI=1S/C13H8F3NO/c14-13(15,16)18-12-6-2-4-10-9(7-8-17)3-1-5-11(10)12/h1-6H,7H2
InChIKeyXZRFXPNJQCYSAW-UHFFFAOYSA-N
XLogP3.80
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.21
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-ethyl-3-(trifluoromethoxy)phenyl]acetonitrile
CID 170999109
2-[5-(trifluoromethyl)naphthalen-1-yl]acetonitrile
CID 118836007
3-[2-(trifluoromethoxy)phenyl]propanenitrile
CID 53434364
2-[5-fluoro-2-[2-(trifluoromethoxy)phenyl]phenyl]acetonitrile
CID 118822081
2-[3-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 130046963
3-[2-methyl-3-(trifluoromethoxy)phenyl]propanenitrile
CID 134621531
4-(trifluoromethoxy)naphthalene-1-carbonitrile
CID 118819268
2-[3-methoxy-2-(trifluoromethyl)phenyl]acetonitrile
CID 131869127
4-(cyanomethyl)-3-(trifluoromethoxy)benzonitrile
CID 118845119
2-[2-fluoro-6-[2-(trifluoromethoxy)phenyl]-3-pyridinyl]acetonitrile
CID 133093995
2-[2-fluoro-3-(trifluoromethoxy)-4-pyridinyl]acetonitrile
CID 133094891
2-[2-(fluoromethyl)-3-methoxyphenyl]acetonitrile
CID 84767792

Frequently Asked Questions

What is the IUPAC name of 2-[5-(trifluoromethoxy)naphthalen-1-yl]acetonitrile?
The IUPAC name of 2-[5-(trifluoromethoxy)naphthalen-1-yl]acetonitrile (CID 166641126) is 2-[5-(trifluoromethoxy)naphthalen-1-yl]acetonitrile.
What is the SMILES notation for 2-[5-(trifluoromethoxy)naphthalen-1-yl]acetonitrile?
The canonical SMILES for 2-[5-(trifluoromethoxy)naphthalen-1-yl]acetonitrile is N#CCc1cccc2c(OC(F)(F)F)cccc12.
What is the InChIKey of 2-[5-(trifluoromethoxy)naphthalen-1-yl]acetonitrile?
The InChIKey is XZRFXPNJQCYSAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3NO/c14-13(15,16)18-12-6-2-4-10-9(7-8-17)3-1-5-11(10)12/h1-6H,7H2.
What are the key properties of 2-[5-(trifluoromethoxy)naphthalen-1-yl]acetonitrile?
2-[5-(trifluoromethoxy)naphthalen-1-yl]acetonitrile has a molecular weight of 251.21 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(trifluoromethoxy)naphthalen-1-yl]acetonitrile is sourced from PubChem (CID 166641126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).