2-[C-[(Z)-1-aminoprop-1-en-2-yl]-N-methylcarbonimidoyl]-4-chloro-6-(difluoromethoxy)benzonitrile;ethane

C15H18ClF2N3O — CID 156650953

IUPAC2-[C-[(Z)-1-aminoprop-1-en-2-yl]-N-methylcarbonimidoyl]-4-chloro-6-(difluoromethoxy)benzonitrile;ethane
SMILESC/N=C(C(/C)=C\N)\c1cc(Cl)cc(OC(F)F)c1C#N.CC
InChIInChI=1S/C13H12ClF2N3O.C2H6/c1-7(5-17)12(19-2)9-3-8(14)4-11(10(9)6-18)20-13(15)16;1-2/h3-5,13H,17H2,1-2H3;1-2H3/b7-5-,19-12-;
InChIKeyDZWWBRMEBHADOK-USGMUDMYSA-N
MW329.78 g/mol
LogP4.12
Rot. Bonds4

About 2-[C-[(Z)-1-aminoprop-1-en-2-yl]-N-methylcarbonimidoyl]-4-chloro-6-(difluoromethoxy)benzonitrile;ethane

2-[C-[(Z)-1-aminoprop-1-en-2-yl]-N-methylcarbonimidoyl]-4-chloro-6-(difluoromethoxy)benzonitrile;ethane (PubChem CID 156650953) has the molecular formula C15H18ClF2N3O and a molecular weight of 329.78 g/mol. Its IUPAC name is 2-[C-[(Z)-1-aminoprop-1-en-2-yl]-N-methylcarbonimidoyl]-4-chloro-6-(difluoromethoxy)benzonitrile;ethane.

Molecular Properties

Compound Name2-[C-[(Z)-1-aminoprop-1-en-2-yl]-N-methylcarbonimidoyl]-4-chloro-6-(difluoromethoxy)benzonitrile;ethane
PubChem CID156650953
Molecular FormulaC15H18ClF2N3O
Molecular Weight329.78 g/mol
Exact Mass329.11
IUPAC Name2-[C-[(Z)-1-aminoprop-1-en-2-yl]-N-methylcarbonimidoyl]-4-chloro-6-(difluoromethoxy)benzonitrile;ethane
SMILESC/N=C(C(/C)=C\N)\c1cc(Cl)cc(OC(F)F)c1C#N.CC
InChIInChI=1S/C13H12ClF2N3O.C2H6/c1-7(5-17)12(19-2)9-3-8(14)4-11(10(9)6-18)20-13(15)16;1-2/h3-5,13H,17H2,1-2H3;1-2H3/b7-5-,19-12-;
InChIKeyDZWWBRMEBHADOK-USGMUDMYSA-N
XLogP4.12
TPSA71.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.78
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-chloro-6-(difluoromethoxy)benzonitrile
CID 171011900
2-acetyl-6-(difluoromethoxy)-4-methylbenzonitrile
CID 131277260
5-amino-2-cyano-3-(difluoromethoxy)benzoic acid
CID 171022612
methyl 2-cyano-3-(difluoromethoxy)-5-(difluoromethyl)benzoate
CID 134646545
2-cyano-3-(difluoromethoxy)-5-iodobenzoic acid
CID 119008884
2,4-diamino-6-[4-chloro-2-(difluoromethoxy)phenyl]pyrimidine-5-carbonitrile
CID 169396382
2-(2-bromopropanoyl)-6-(difluoromethoxy)benzonitrile
CID 170838169
4-chloro-2,6-dimethoxybenzonitrile
CID 71485579
methyl 2-chloro-3-cyano-4-(difluoromethoxy)benzoate
CID 134646095
methyl 3-chloro-2-cyano-4-(difluoromethoxy)benzoate
CID 134646099
2,5-dichloro-3-(difluoromethoxy)benzoic acid
CID 119002973
3-acetyl-6-bromo-2-(difluoromethoxy)benzonitrile
CID 171000692

Frequently Asked Questions

What is the IUPAC name of 2-[C-[(Z)-1-aminoprop-1-en-2-yl]-N-methylcarbonimidoyl]-4-chloro-6-(difluoromethoxy)benzonitrile;ethane?
The IUPAC name of 2-[C-[(Z)-1-aminoprop-1-en-2-yl]-N-methylcarbonimidoyl]-4-chloro-6-(difluoromethoxy)benzonitrile;ethane (CID 156650953) is 2-[C-[(Z)-1-aminoprop-1-en-2-yl]-N-methylcarbonimidoyl]-4-chloro-6-(difluoromethoxy)benzonitrile;ethane.
What is the SMILES notation for 2-[C-[(Z)-1-aminoprop-1-en-2-yl]-N-methylcarbonimidoyl]-4-chloro-6-(difluoromethoxy)benzonitrile;ethane?
The canonical SMILES for 2-[C-[(Z)-1-aminoprop-1-en-2-yl]-N-methylcarbonimidoyl]-4-chloro-6-(difluoromethoxy)benzonitrile;ethane is C/N=C(C(/C)=C\N)\c1cc(Cl)cc(OC(F)F)c1C#N.CC.
What is the InChIKey of 2-[C-[(Z)-1-aminoprop-1-en-2-yl]-N-methylcarbonimidoyl]-4-chloro-6-(difluoromethoxy)benzonitrile;ethane?
The InChIKey is DZWWBRMEBHADOK-USGMUDMYSA-N. The full InChI is InChI=1S/C13H12ClF2N3O.C2H6/c1-7(5-17)12(19-2)9-3-8(14)4-11(10(9)6-18)20-13(15)16;1-2/h3-5,13H,17H2,1-2H3;1-2H3/b7-5-,19-12-;.
What are the key properties of 2-[C-[(Z)-1-aminoprop-1-en-2-yl]-N-methylcarbonimidoyl]-4-chloro-6-(difluoromethoxy)benzonitrile;ethane?
2-[C-[(Z)-1-aminoprop-1-en-2-yl]-N-methylcarbonimidoyl]-4-chloro-6-(difluoromethoxy)benzonitrile;ethane has a molecular weight of 329.78 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[C-[(Z)-1-aminoprop-1-en-2-yl]-N-methylcarbonimidoyl]-4-chloro-6-(difluoromethoxy)benzonitrile;ethane is sourced from PubChem (CID 156650953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).