3-[2-(trifluoromethoxy)phenyl]propanenitrile

C10H8F3NO — CID 53434364

IUPAC3-[2-(trifluoromethoxy)phenyl]propanenitrile
SMILESN#CCCc1ccccc1OC(F)(F)F
InChIInChI=1S/C10H8F3NO/c11-10(12,13)15-9-6-2-1-4-8(9)5-3-7-14/h1-2,4,6H,3,5H2
InChIKeyNFELRHJRIXQNAP-UHFFFAOYSA-N
MW215.17 g/mol
LogP3.04
Rot. Bonds3

About 3-[2-(trifluoromethoxy)phenyl]propanenitrile

3-[2-(trifluoromethoxy)phenyl]propanenitrile (PubChem CID 53434364) has the molecular formula C10H8F3NO and a molecular weight of 215.17 g/mol. Its IUPAC name is 3-[2-(trifluoromethoxy)phenyl]propanenitrile.

Molecular Properties

Compound Name3-[2-(trifluoromethoxy)phenyl]propanenitrile
PubChem CID53434364
Molecular FormulaC10H8F3NO
Molecular Weight215.17 g/mol
Exact Mass215.06
IUPAC Name3-[2-(trifluoromethoxy)phenyl]propanenitrile
SMILESN#CCCc1ccccc1OC(F)(F)F
InChIInChI=1S/C10H8F3NO/c11-10(12,13)15-9-6-2-1-4-8(9)5-3-7-14/h1-2,4,6H,3,5H2
InChIKeyNFELRHJRIXQNAP-UHFFFAOYSA-N
XLogP3.04
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.17
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[2-methyl-3-(trifluoromethoxy)phenyl]propanenitrile
CID 134621531
1-(2-chloroethyl)-2-(trifluoromethoxy)benzene
CID 53433961
3-(2-ethoxyphenyl)propanenitrile
CID 53434291
1,5-bis[2-(trifluoromethoxy)phenyl]pentan-3-one
CID 174483817
CID 142546618
CID 142546618
3-[2-(cyanomethyl)phenyl]propanenitrile
CID 55267785
1-[2-(trifluoromethoxy)phenyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]methanamine
CID 112803590
ethane;1-ethyl-2-(trifluoromethoxy)benzene
CID 177219375
2-[5-(trifluoromethoxy)naphthalen-1-yl]acetonitrile
CID 166641126
2-[2-(trifluoromethoxy)phenyl]ethyl formate
CID 87333917
O-[2-(2-cyanoethyl)phenyl] carbamothioate
CID 126619278
2-[4-(2-cyanoethyl)-3-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid
CID 134657969

Frequently Asked Questions

What is the IUPAC name of 3-[2-(trifluoromethoxy)phenyl]propanenitrile?
The IUPAC name of 3-[2-(trifluoromethoxy)phenyl]propanenitrile (CID 53434364) is 3-[2-(trifluoromethoxy)phenyl]propanenitrile.
What is the SMILES notation for 3-[2-(trifluoromethoxy)phenyl]propanenitrile?
The canonical SMILES for 3-[2-(trifluoromethoxy)phenyl]propanenitrile is N#CCCc1ccccc1OC(F)(F)F.
What is the InChIKey of 3-[2-(trifluoromethoxy)phenyl]propanenitrile?
The InChIKey is NFELRHJRIXQNAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO/c11-10(12,13)15-9-6-2-1-4-8(9)5-3-7-14/h1-2,4,6H,3,5H2.
What are the key properties of 3-[2-(trifluoromethoxy)phenyl]propanenitrile?
3-[2-(trifluoromethoxy)phenyl]propanenitrile has a molecular weight of 215.17 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(trifluoromethoxy)phenyl]propanenitrile is sourced from PubChem (CID 53434364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).