N-(3-chloro-4-cyanophenyl)-2-[4-(difluoromethoxy)anilino]acetamide

C16H12ClF2N3O2 — CID 36586008

IUPACN-(3-chloro-4-cyanophenyl)-2-[4-(difluoromethoxy)anilino]acetamide
SMILESN#Cc1ccc(NC(=O)CNc2ccc(OC(F)F)cc2)cc1Cl
InChIInChI=1S/C16H12ClF2N3O2/c17-14-7-12(2-1-10(14)8-20)22-15(23)9-21-11-3-5-13(6-4-11)24-16(18)19/h1-7,16,21H,9H2,(H,22,23)
InChIKeyXKETWPVUWOZMOR-UHFFFAOYSA-N
MW351.74 g/mol
LogP3.86
Rot. Bonds6

About N-(3-chloro-4-cyanophenyl)-2-[4-(difluoromethoxy)anilino]acetamide

N-(3-chloro-4-cyanophenyl)-2-[4-(difluoromethoxy)anilino]acetamide (PubChem CID 36586008) has the molecular formula C16H12ClF2N3O2 and a molecular weight of 351.74 g/mol. Its IUPAC name is N-(3-chloro-4-cyanophenyl)-2-[4-(difluoromethoxy)anilino]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-cyanophenyl)-2-[4-(difluoromethoxy)anilino]acetamide
PubChem CID36586008
Molecular FormulaC16H12ClF2N3O2
Molecular Weight351.74 g/mol
Exact Mass351.06
IUPAC NameN-(3-chloro-4-cyanophenyl)-2-[4-(difluoromethoxy)anilino]acetamide
SMILESN#Cc1ccc(NC(=O)CNc2ccc(OC(F)F)cc2)cc1Cl
InChIInChI=1S/C16H12ClF2N3O2/c17-14-7-12(2-1-10(14)8-20)22-15(23)9-21-11-3-5-13(6-4-11)24-16(18)19/h1-7,16,21H,9H2,(H,22,23)
InChIKeyXKETWPVUWOZMOR-UHFFFAOYSA-N
XLogP3.86
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.74
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-[[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]amino]-N-(4-methoxyphenyl)benzamide
CID 4879754
N-(3-chloro-4-cyanophenyl)-2-[3-(trifluoromethoxy)anilino]acetamide
CID 31774526
2-(2,5-dichloroanilino)-N-[4-(difluoromethoxy)phenyl]acetamide
CID 26417029
N-(3-chloro-4-cyanophenyl)-2-(cyclopropylmethylamino)acetamide
CID 54924873
2-(5-acetamido-2-methylanilino)-N-(3-chloro-4-cyanophenyl)acetamide
CID 55893081
N-(3-chloro-4-cyanophenyl)-2-[[(4-methoxyphenyl)-(4-methylphenyl)methyl]amino]acetamide
CID 60587877
2-(butan-2-ylamino)-N-(3-chloro-4-cyanophenyl)acetamide
CID 54918086
N-(3-chloro-4-cyanophenyl)-2-(3,4-dimethylphenoxy)acetamide
CID 2103781
2-[3-chloro-4-(difluoromethoxy)anilino]-N-[4-(cyanomethyl)phenyl]acetamide
CID 26526071
3-[[2-[4-(difluoromethoxy)anilino]acetyl]amino]-N-ethylbenzamide
CID 34067115
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] (2R)-2-phenoxypropanoate
CID 7833499
N-(3-chloro-4-cyanophenyl)-2-(2-phenylsulfanylanilino)acetamide
CID 18278497

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-cyanophenyl)-2-[4-(difluoromethoxy)anilino]acetamide?
The IUPAC name of N-(3-chloro-4-cyanophenyl)-2-[4-(difluoromethoxy)anilino]acetamide (CID 36586008) is N-(3-chloro-4-cyanophenyl)-2-[4-(difluoromethoxy)anilino]acetamide.
What is the SMILES notation for N-(3-chloro-4-cyanophenyl)-2-[4-(difluoromethoxy)anilino]acetamide?
The canonical SMILES for N-(3-chloro-4-cyanophenyl)-2-[4-(difluoromethoxy)anilino]acetamide is N#Cc1ccc(NC(=O)CNc2ccc(OC(F)F)cc2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-cyanophenyl)-2-[4-(difluoromethoxy)anilino]acetamide?
The InChIKey is XKETWPVUWOZMOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF2N3O2/c17-14-7-12(2-1-10(14)8-20)22-15(23)9-21-11-3-5-13(6-4-11)24-16(18)19/h1-7,16,21H,9H2,(H,22,23).
What are the key properties of N-(3-chloro-4-cyanophenyl)-2-[4-(difluoromethoxy)anilino]acetamide?
N-(3-chloro-4-cyanophenyl)-2-[4-(difluoromethoxy)anilino]acetamide has a molecular weight of 351.74 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-cyanophenyl)-2-[4-(difluoromethoxy)anilino]acetamide is sourced from PubChem (CID 36586008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).