N-[1-cyano-2-(8,9-difluoro-6H-benzo[c]chromen-3-yl)ethyl]formamide

C17H12F2N2O2 — CID 170283527

IUPACN-[1-cyano-2-(8,9-difluoro-6H-benzo[c]chromen-3-yl)ethyl]formamide
SMILESN#CC(Cc1ccc2c(c1)OCc1cc(F)c(F)cc1-2)NC=O
InChIInChI=1S/C17H12F2N2O2/c18-15-5-11-8-23-17-4-10(3-12(7-20)21-9-22)1-2-13(17)14(11)6-16(15)19/h1-2,4-6,9,12H,3,8H2,(H,21,22)
InChIKeyYKFSNGXWGAXVCT-UHFFFAOYSA-N
MW314.29 g/mol
LogP2.70
Rot. Bonds4

About N-[1-cyano-2-(8,9-difluoro-6H-benzo[c]chromen-3-yl)ethyl]formamide

N-[1-cyano-2-(8,9-difluoro-6H-benzo[c]chromen-3-yl)ethyl]formamide (PubChem CID 170283527) has the molecular formula C17H12F2N2O2 and a molecular weight of 314.29 g/mol. Its IUPAC name is N-[1-cyano-2-(8,9-difluoro-6H-benzo[c]chromen-3-yl)ethyl]formamide.

Molecular Properties

Compound NameN-[1-cyano-2-(8,9-difluoro-6H-benzo[c]chromen-3-yl)ethyl]formamide
PubChem CID170283527
Molecular FormulaC17H12F2N2O2
Molecular Weight314.29 g/mol
Exact Mass314.09
IUPAC NameN-[1-cyano-2-(8,9-difluoro-6H-benzo[c]chromen-3-yl)ethyl]formamide
SMILESN#CC(Cc1ccc2c(c1)OCc1cc(F)c(F)cc1-2)NC=O
InChIInChI=1S/C17H12F2N2O2/c18-15-5-11-8-23-17-4-10(3-12(7-20)21-9-22)1-2-13(17)14(11)6-16(15)19/h1-2,4-6,9,12H,3,8H2,(H,21,22)
InChIKeyYKFSNGXWGAXVCT-UHFFFAOYSA-N
XLogP2.70
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[1-cyano-2-(8,9-difluoro-6H-benzo[c]chromen-3-yl)ethyl]formamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-N-[(1R)-1-cyano-2-(8,9-difluoro-6H-benzo[c]chromen-3-yl)ethyl]oxane-4-carboxamide
CID 167103193
4-amino-N-[(1S)-1-cyano-2-(3-fluoro-6H-benzo[c]chromen-8-yl)ethyl]oxane-4-carboxamide
CID 167103466
3-[(2S)-2-amino-2-cyanoethyl]-2-fluoro-6H-benzo[c]chromene-8-carbonitrile
CID 170280646
3-(2-amino-2-cyanoethyl)-2-fluoro-6H-benzo[c]chromene-9-carbonitrile
CID 171048895
(2S)-3-[3-[5-[(2S)-2-cyano-2-formamidoethyl]-2-hydroxyphenyl]-4-hydroxyphenyl]-2-formamidopropanamide
CID 171460045
4-amino-N-[2-[9-(azetidin-3-yl)-6H-benzo[c]chromen-3-yl]-1-cyanoethyl]oxane-4-carboxamide
CID 167103644
3-(hydroxymethyl)-6H-benzo[c]chromene-8-carbonitrile
CID 167103423
[3-(hydroxymethyl)-6H-benzo[c]chromen-8-yl]methanol
CID 144823127
3-(bromomethyl)-2-fluoro-6H-benzo[c]chromene-9-carbonitrile
CID 170281549
tert-butyl N-[4-[[1-cyano-2-(8-cyano-6H-benzo[c]chromen-3-yl)ethyl]carbamoyl]oxan-4-yl]carbamate
CID 170281316
methyl (2S)-3-(8-cyano-2-fluoro-6H-benzo[c]chromen-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 171048780
(2S,3aS,6aS)-N-[(1S)-1-cyano-2-(8-cyano-2-fluoro-6H-benzo[c]chromen-3-yl)ethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxamide
CID 169221274

Frequently Asked Questions

What is the IUPAC name of N-[1-cyano-2-(8,9-difluoro-6H-benzo[c]chromen-3-yl)ethyl]formamide?
The IUPAC name of N-[1-cyano-2-(8,9-difluoro-6H-benzo[c]chromen-3-yl)ethyl]formamide (CID 170283527) is N-[1-cyano-2-(8,9-difluoro-6H-benzo[c]chromen-3-yl)ethyl]formamide.
What is the SMILES notation for N-[1-cyano-2-(8,9-difluoro-6H-benzo[c]chromen-3-yl)ethyl]formamide?
The canonical SMILES for N-[1-cyano-2-(8,9-difluoro-6H-benzo[c]chromen-3-yl)ethyl]formamide is N#CC(Cc1ccc2c(c1)OCc1cc(F)c(F)cc1-2)NC=O.
What is the InChIKey of N-[1-cyano-2-(8,9-difluoro-6H-benzo[c]chromen-3-yl)ethyl]formamide?
The InChIKey is YKFSNGXWGAXVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F2N2O2/c18-15-5-11-8-23-17-4-10(3-12(7-20)21-9-22)1-2-13(17)14(11)6-16(15)19/h1-2,4-6,9,12H,3,8H2,(H,21,22).
What are the key properties of N-[1-cyano-2-(8,9-difluoro-6H-benzo[c]chromen-3-yl)ethyl]formamide?
N-[1-cyano-2-(8,9-difluoro-6H-benzo[c]chromen-3-yl)ethyl]formamide has a molecular weight of 314.29 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-cyano-2-(8,9-difluoro-6H-benzo[c]chromen-3-yl)ethyl]formamide is sourced from PubChem (CID 170283527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).