4-(1,3-benzodioxol-5-ylamino)-3,5-difluorobenzonitrile

C14H8F2N2O2 — CID 81283181

IUPAC4-(1,3-benzodioxol-5-ylamino)-3,5-difluorobenzonitrile
SMILESN#Cc1cc(F)c(Nc2ccc3c(c2)OCO3)c(F)c1
InChIInChI=1S/C14H8F2N2O2/c15-10-3-8(6-17)4-11(16)14(10)18-9-1-2-12-13(5-9)20-7-19-12/h1-5,18H,7H2
InChIKeyYHTVAKOGAJLPRU-UHFFFAOYSA-N
MW274.23 g/mol
LogP3.31
Rot. Bonds2

About 4-(1,3-benzodioxol-5-ylamino)-3,5-difluorobenzonitrile

4-(1,3-benzodioxol-5-ylamino)-3,5-difluorobenzonitrile (PubChem CID 81283181) has the molecular formula C14H8F2N2O2 and a molecular weight of 274.23 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylamino)-3,5-difluorobenzonitrile.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylamino)-3,5-difluorobenzonitrile
PubChem CID81283181
Molecular FormulaC14H8F2N2O2
Molecular Weight274.23 g/mol
Exact Mass274.06
IUPAC Name4-(1,3-benzodioxol-5-ylamino)-3,5-difluorobenzonitrile
SMILESN#Cc1cc(F)c(Nc2ccc3c(c2)OCO3)c(F)c1
InChIInChI=1S/C14H8F2N2O2/c15-10-3-8(6-17)4-11(16)14(10)18-9-1-2-12-13(5-9)20-7-19-12/h1-5,18H,7H2
InChIKeyYHTVAKOGAJLPRU-UHFFFAOYSA-N
XLogP3.31
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.23
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1,3-benzodioxol-5-ylamino)-2-fluorobenzonitrile
CID 115367105
4-amino-3-(1,3-benzodioxol-5-ylamino)benzonitrile
CID 104711408
4-(1,3-benzodioxol-5-ylamino)-8-fluoroquinoline-3-carbonitrile
CID 50768617
1-(1,3-benzodioxol-5-yl)-3-(4-cyanophenyl)urea
CID 46860052
4-(1,3-benzodioxol-5-ylamino)-6-chloroquinoline-3-carbonitrile;hydrochloride
CID 146055642
4-[(E)-2-[4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylamino)phenyl]ethenyl]benzonitrile
CID 102273367
N-[4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-amine
CID 171115396
3-(1,3-benzodioxol-5-ylamino)phenol
CID 82537338
N-[3-(4-cyano-2,6-difluoroanilino)phenyl]acetamide
CID 81287246
4-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-methylimidazo[1,2-a]pyridin-2-yl]-3,5-difluorobenzonitrile
CID 58402513
2-chloro-6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)pyridine-4-carbonitrile
CID 83077583
3-[[4-(1,3-benzodioxol-5-ylamino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112932000

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylamino)-3,5-difluorobenzonitrile?
The IUPAC name of 4-(1,3-benzodioxol-5-ylamino)-3,5-difluorobenzonitrile (CID 81283181) is 4-(1,3-benzodioxol-5-ylamino)-3,5-difluorobenzonitrile.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylamino)-3,5-difluorobenzonitrile?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylamino)-3,5-difluorobenzonitrile is N#Cc1cc(F)c(Nc2ccc3c(c2)OCO3)c(F)c1.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylamino)-3,5-difluorobenzonitrile?
The InChIKey is YHTVAKOGAJLPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F2N2O2/c15-10-3-8(6-17)4-11(16)14(10)18-9-1-2-12-13(5-9)20-7-19-12/h1-5,18H,7H2.
What are the key properties of 4-(1,3-benzodioxol-5-ylamino)-3,5-difluorobenzonitrile?
4-(1,3-benzodioxol-5-ylamino)-3,5-difluorobenzonitrile has a molecular weight of 274.23 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylamino)-3,5-difluorobenzonitrile is sourced from PubChem (CID 81283181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).