N-(cyanomethyl)-N-(5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)formamide

C13H12F2N2O — CID 19699612

IUPACN-(cyanomethyl)-N-(5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)formamide
SMILESN#CCN(C=O)C1CCc2c(F)cc(F)cc2C1
InChIInChI=1S/C13H12F2N2O/c14-10-5-9-6-11(17(8-18)4-3-16)1-2-12(9)13(15)7-10/h5,7-8,11H,1-2,4,6H2
InChIKeyBJSQDKNYEXSHGQ-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.80
Rot. Bonds3

About N-(cyanomethyl)-N-(5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)formamide

N-(cyanomethyl)-N-(5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)formamide (PubChem CID 19699612) has the molecular formula C13H12F2N2O and a molecular weight of 250.25 g/mol. Its IUPAC name is N-(cyanomethyl)-N-(5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)formamide.

Molecular Properties

Compound NameN-(cyanomethyl)-N-(5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)formamide
PubChem CID19699612
Molecular FormulaC13H12F2N2O
Molecular Weight250.25 g/mol
Exact Mass250.09
IUPAC NameN-(cyanomethyl)-N-(5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)formamide
SMILESN#CCN(C=O)C1CCc2c(F)cc(F)cc2C1
InChIInChI=1S/C13H12F2N2O/c14-10-5-9-6-11(17(8-18)4-3-16)1-2-12(9)13(15)7-10/h5,7-8,11H,1-2,4,6H2
InChIKeyBJSQDKNYEXSHGQ-UHFFFAOYSA-N
XLogP1.80
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-N-(5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)formamide?
The IUPAC name of N-(cyanomethyl)-N-(5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)formamide (CID 19699612) is N-(cyanomethyl)-N-(5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)formamide.
What is the SMILES notation for N-(cyanomethyl)-N-(5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)formamide?
The canonical SMILES for N-(cyanomethyl)-N-(5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)formamide is N#CCN(C=O)C1CCc2c(F)cc(F)cc2C1.
What is the InChIKey of N-(cyanomethyl)-N-(5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)formamide?
The InChIKey is BJSQDKNYEXSHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O/c14-10-5-9-6-11(17(8-18)4-3-16)1-2-12(9)13(15)7-10/h5,7-8,11H,1-2,4,6H2.
What are the key properties of N-(cyanomethyl)-N-(5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)formamide?
N-(cyanomethyl)-N-(5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)formamide has a molecular weight of 250.25 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-N-(5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)formamide is sourced from PubChem (CID 19699612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).