4-amino-3-[4-(difluoromethoxy)anilino]benzonitrile

C14H11F2N3O — CID 104711485

IUPAC4-amino-3-[4-(difluoromethoxy)anilino]benzonitrile
SMILESN#Cc1ccc(N)c(Nc2ccc(OC(F)F)cc2)c1
InChIInChI=1S/C14H11F2N3O/c15-14(16)20-11-4-2-10(3-5-11)19-13-7-9(8-17)1-6-12(13)18/h1-7,14,19H,18H2
InChIKeyDDSPTSNDLGCJBZ-UHFFFAOYSA-N
MW275.26 g/mol
LogP3.49
Rot. Bonds4

About 4-amino-3-[4-(difluoromethoxy)anilino]benzonitrile

4-amino-3-[4-(difluoromethoxy)anilino]benzonitrile (PubChem CID 104711485) has the molecular formula C14H11F2N3O and a molecular weight of 275.26 g/mol. Its IUPAC name is 4-amino-3-[4-(difluoromethoxy)anilino]benzonitrile.

Molecular Properties

Compound Name4-amino-3-[4-(difluoromethoxy)anilino]benzonitrile
PubChem CID104711485
Molecular FormulaC14H11F2N3O
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Name4-amino-3-[4-(difluoromethoxy)anilino]benzonitrile
SMILESN#Cc1ccc(N)c(Nc2ccc(OC(F)F)cc2)c1
InChIInChI=1S/C14H11F2N3O/c15-14(16)20-11-4-2-10(3-5-11)19-13-7-9(8-17)1-6-12(13)18/h1-7,14,19H,18H2
InChIKeyDDSPTSNDLGCJBZ-UHFFFAOYSA-N
XLogP3.49
TPSA71.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-[4-(difluoromethoxy)anilino]benzonitrile
CID 114890441
4-amino-3-[4-(2-hydroxyethyl)anilino]benzonitrile
CID 141052582
2-[4-(difluoromethoxy)anilino]-5-nitrobenzonitrile
CID 9311738
4-[4-(difluoromethoxy)anilino]-2,3-difluorobenzonitrile
CID 107933329
4-amino-3-(3-butan-2-yloxyanilino)benzonitrile
CID 104711861
4-fluoro-2-N-(4-propan-2-yloxyphenyl)benzene-1,2-diamine
CID 55067775
4-amino-3-(4-bromo-3,5-dimethylanilino)benzonitrile
CID 107571393
3-N-[4-(difluoromethoxy)phenyl]-4-methylbenzene-1,3-diamine
CID 62589407
5-chloro-3-[4-(difluoromethoxy)anilino]pyridine-2-carbonitrile
CID 177182301
3-chloro-4-[[4-(difluoromethoxy)anilino]methyl]benzonitrile
CID 102664015
4-amino-3-(1,3-benzodioxol-5-ylamino)benzonitrile
CID 104711408
3-(4-amino-3-propan-2-yloxyanilino)-4-methylbenzonitrile
CID 83005086

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[4-(difluoromethoxy)anilino]benzonitrile?
The IUPAC name of 4-amino-3-[4-(difluoromethoxy)anilino]benzonitrile (CID 104711485) is 4-amino-3-[4-(difluoromethoxy)anilino]benzonitrile.
What is the SMILES notation for 4-amino-3-[4-(difluoromethoxy)anilino]benzonitrile?
The canonical SMILES for 4-amino-3-[4-(difluoromethoxy)anilino]benzonitrile is N#Cc1ccc(N)c(Nc2ccc(OC(F)F)cc2)c1.
What is the InChIKey of 4-amino-3-[4-(difluoromethoxy)anilino]benzonitrile?
The InChIKey is DDSPTSNDLGCJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2N3O/c15-14(16)20-11-4-2-10(3-5-11)19-13-7-9(8-17)1-6-12(13)18/h1-7,14,19H,18H2.
What are the key properties of 4-amino-3-[4-(difluoromethoxy)anilino]benzonitrile?
4-amino-3-[4-(difluoromethoxy)anilino]benzonitrile has a molecular weight of 275.26 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[4-(difluoromethoxy)anilino]benzonitrile is sourced from PubChem (CID 104711485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).