2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]amino]ethene-1,1,2-tricarbonitrile

C18H6ClF2N5O — CID 168607995

IUPAC2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]amino]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1
InChIInChI=1S/C18H6ClF2N5O/c19-12-5-14(21)13(20)4-11(12)18-26-15-3-10(1-2-17(15)27-18)25-16(8-24)9(6-22)7-23/h1-5,25H
InChIKeyASAPAHAYWZAGTQ-UHFFFAOYSA-N
MW381.73 g/mol
LogP4.66
Rot. Bonds3

About 2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]amino]ethene-1,1,2-tricarbonitrile

2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]amino]ethene-1,1,2-tricarbonitrile (PubChem CID 168607995) has the molecular formula C18H6ClF2N5O and a molecular weight of 381.73 g/mol. Its IUPAC name is 2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]amino]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]amino]ethene-1,1,2-tricarbonitrile
PubChem CID168607995
Molecular FormulaC18H6ClF2N5O
Molecular Weight381.73 g/mol
Exact Mass381.02
IUPAC Name2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]amino]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1
InChIInChI=1S/C18H6ClF2N5O/c19-12-5-14(21)13(20)4-11(12)18-26-15-3-10(1-2-17(15)27-18)25-16(8-24)9(6-22)7-23/h1-5,25H
InChIKeyASAPAHAYWZAGTQ-UHFFFAOYSA-N
XLogP4.66
TPSA109.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.73
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]amino]ethene-1,1,2-tricarbonitrile
CID 168609432
N-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]butanamide
CID 1290304
2-bromo-N-[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]-5-nitrobenzamide
CID 21214911
N-[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]-2-methyl-2-phenoxypropanamide
CID 30308293
N-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-fluorobenzamide
CID 21215344
2-chloro-N-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-nitrobenzamide
CID 21232950
N-[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]-2-(3,4-dimethylphenoxy)acetamide
CID 21214900
5-bromo-2-chloro-N-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 21232945
N-[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]acetamide
CID 880527
4-[(2S)-butan-2-yl]oxy-N-[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]benzamide
CID 41187844
N-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]naphthalene-2-carboxamide
CID 21215308
N-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-phenylbenzamide
CID 21232939

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]amino]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]amino]ethene-1,1,2-tricarbonitrile (CID 168607995) is 2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]amino]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]amino]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]amino]ethene-1,1,2-tricarbonitrile is N#CC(C#N)=C(C#N)Nc1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1.
What is the InChIKey of 2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]amino]ethene-1,1,2-tricarbonitrile?
The InChIKey is ASAPAHAYWZAGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H6ClF2N5O/c19-12-5-14(21)13(20)4-11(12)18-26-15-3-10(1-2-17(15)27-18)25-16(8-24)9(6-22)7-23/h1-5,25H.
What are the key properties of 2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]amino]ethene-1,1,2-tricarbonitrile?
2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]amino]ethene-1,1,2-tricarbonitrile has a molecular weight of 381.73 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]amino]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168607995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).