N-[2-chloro-5-(trifluoromethyl)phenyl]-1-cyanocyclopropane-1-carboxamide

C12H8ClF3N2O — CID 80599070

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-1-cyanocyclopropane-1-carboxamide
SMILESN#CC1(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C12H8ClF3N2O/c13-8-2-1-7(12(14,15)16)5-9(8)18-10(19)11(6-17)3-4-11/h1-2,5H,3-4H2,(H,18,19)
InChIKeyDZAIKZCYBHQDAB-UHFFFAOYSA-N
MW288.66 g/mol
LogP3.60
Rot. Bonds2

About N-[2-chloro-5-(trifluoromethyl)phenyl]-1-cyanocyclopropane-1-carboxamide

N-[2-chloro-5-(trifluoromethyl)phenyl]-1-cyanocyclopropane-1-carboxamide (PubChem CID 80599070) has the molecular formula C12H8ClF3N2O and a molecular weight of 288.66 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-1-cyanocyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-1-cyanocyclopropane-1-carboxamide
PubChem CID80599070
Molecular FormulaC12H8ClF3N2O
Molecular Weight288.66 g/mol
Exact Mass288.03
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-1-cyanocyclopropane-1-carboxamide
SMILESN#CC1(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C12H8ClF3N2O/c13-8-2-1-7(12(14,15)16)5-9(8)18-10(19)11(6-17)3-4-11/h1-2,5H,3-4H2,(H,18,19)
InChIKeyDZAIKZCYBHQDAB-UHFFFAOYSA-N
XLogP3.60
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.66
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-cyano-N-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopentane-1-carboxamide
CID 63037709
N-(2-chloro-5-fluorophenyl)-1-cyanocycloheptane-1-carboxamide
CID 107528618
N-(2-chloro-5-iodophenyl)-1-cyanocyclopentane-1-carboxamide
CID 113255375
N-(2-chloro-5-nitrophenyl)-1-cyanocyclobutane-1-carboxamide
CID 78994923
2-[2-chloro-5-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168600544
1-N-butyl-1-N'-[2-chloro-5-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide
CID 108971123
1-cyano-N-(3,5-dichlorophenyl)cyclopropane-1-carboxamide
CID 80598456
1-N-[2-chloro-5-(trifluoromethyl)phenyl]-1-N'-methyl-1-N'-phenylcyclopropane-1,1-dicarboxamide
CID 108981000
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(2-cyanoacetyl)amino]urea
CID 4689522
1-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 17479149
1-cyano-N-(2,3-dichlorophenyl)cyclopentane-1-carboxamide
CID 51246250
6-bromo-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide
CID 4504932

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-1-cyanocyclopropane-1-carboxamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-1-cyanocyclopropane-1-carboxamide (CID 80599070) is N-[2-chloro-5-(trifluoromethyl)phenyl]-1-cyanocyclopropane-1-carboxamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-1-cyanocyclopropane-1-carboxamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-1-cyanocyclopropane-1-carboxamide is N#CC1(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)CC1.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-1-cyanocyclopropane-1-carboxamide?
The InChIKey is DZAIKZCYBHQDAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF3N2O/c13-8-2-1-7(12(14,15)16)5-9(8)18-10(19)11(6-17)3-4-11/h1-2,5H,3-4H2,(H,18,19).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-1-cyanocyclopropane-1-carboxamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-1-cyanocyclopropane-1-carboxamide has a molecular weight of 288.66 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-1-cyanocyclopropane-1-carboxamide is sourced from PubChem (CID 80599070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).