2-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile

C15H16F3NO — CID 65406904

IUPAC2-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile
SMILESN#CC1(CCOCC(F)(F)F)CCc2ccccc2C1
InChIInChI=1S/C15H16F3NO/c16-15(17,18)11-20-8-7-14(10-19)6-5-12-3-1-2-4-13(12)9-14/h1-4H,5-9,11H2
InChIKeyBMAKSPCHLNSREG-UHFFFAOYSA-N
MW283.29 g/mol
LogP3.65
Rot. Bonds4

About 2-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile

2-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile (PubChem CID 65406904) has the molecular formula C15H16F3NO and a molecular weight of 283.29 g/mol. Its IUPAC name is 2-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile.

Molecular Properties

Compound Name2-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile
PubChem CID65406904
Molecular FormulaC15H16F3NO
Molecular Weight283.29 g/mol
Exact Mass283.12
IUPAC Name2-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile
SMILESN#CC1(CCOCC(F)(F)F)CCc2ccccc2C1
InChIInChI=1S/C15H16F3NO/c16-15(17,18)11-20-8-7-14(10-19)6-5-12-3-1-2-4-13(12)9-14/h1-4H,5-9,11H2
InChIKeyBMAKSPCHLNSREG-UHFFFAOYSA-N
XLogP3.65
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile?
The IUPAC name of 2-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile (CID 65406904) is 2-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile.
What is the SMILES notation for 2-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile?
The canonical SMILES for 2-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile is N#CC1(CCOCC(F)(F)F)CCc2ccccc2C1.
What is the InChIKey of 2-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile?
The InChIKey is BMAKSPCHLNSREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3NO/c16-15(17,18)11-20-8-7-14(10-19)6-5-12-3-1-2-4-13(12)9-14/h1-4H,5-9,11H2.
What are the key properties of 2-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile?
2-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile has a molecular weight of 283.29 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile is sourced from PubChem (CID 65406904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).