4-(1,3-benzodioxol-5-ylamino)-2-fluorobenzonitrile

C14H9FN2O2 — CID 115367105

IUPAC4-(1,3-benzodioxol-5-ylamino)-2-fluorobenzonitrile
SMILESN#Cc1ccc(Nc2ccc3c(c2)OCO3)cc1F
InChIInChI=1S/C14H9FN2O2/c15-12-5-10(2-1-9(12)7-16)17-11-3-4-13-14(6-11)19-8-18-13/h1-6,17H,8H2
InChIKeyBMHMAPGXBVDTFN-UHFFFAOYSA-N
MW256.24 g/mol
LogP3.17
Rot. Bonds2

About 4-(1,3-benzodioxol-5-ylamino)-2-fluorobenzonitrile

4-(1,3-benzodioxol-5-ylamino)-2-fluorobenzonitrile (PubChem CID 115367105) has the molecular formula C14H9FN2O2 and a molecular weight of 256.24 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylamino)-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylamino)-2-fluorobenzonitrile
PubChem CID115367105
Molecular FormulaC14H9FN2O2
Molecular Weight256.24 g/mol
Exact Mass256.06
IUPAC Name4-(1,3-benzodioxol-5-ylamino)-2-fluorobenzonitrile
SMILESN#Cc1ccc(Nc2ccc3c(c2)OCO3)cc1F
InChIInChI=1S/C14H9FN2O2/c15-12-5-10(2-1-9(12)7-16)17-11-3-4-13-14(6-11)19-8-18-13/h1-6,17H,8H2
InChIKeyBMHMAPGXBVDTFN-UHFFFAOYSA-N
XLogP3.17
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.24
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1,3-benzodioxol-5-ylamino)-3,5-difluorobenzonitrile
CID 81283181
4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2,3-difluorobenzonitrile
CID 107933278
4-(1,3-benzodioxol-5-ylamino)-8-fluoroquinoline-3-carbonitrile
CID 50768617
2-fluoro-4-(3-iodoanilino)benzonitrile
CID 113295528
N-[4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-amine
CID 171115396
4-(4-bromo-2,5-difluoroanilino)-2-fluorobenzonitrile
CID 107612112
2-(1,3-benzodioxol-5-ylamino)-5-phenylpyridine-3-carbonitrile
CID 21001885
4-amino-3-(1,3-benzodioxol-5-ylamino)benzonitrile
CID 104711408
2-fluoro-4-(4-methylsulfonylanilino)benzonitrile
CID 115367088
4-(1,3-benzodioxol-5-ylamino)-6-chloroquinoline-3-carbonitrile;hydrochloride
CID 146055642
2-amino-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)benzonitrile
CID 104716240
2-(1,3-benzodioxol-5-yloxymethyl)-4-fluorobenzonitrile
CID 103759935

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylamino)-2-fluorobenzonitrile?
The IUPAC name of 4-(1,3-benzodioxol-5-ylamino)-2-fluorobenzonitrile (CID 115367105) is 4-(1,3-benzodioxol-5-ylamino)-2-fluorobenzonitrile.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylamino)-2-fluorobenzonitrile?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylamino)-2-fluorobenzonitrile is N#Cc1ccc(Nc2ccc3c(c2)OCO3)cc1F.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylamino)-2-fluorobenzonitrile?
The InChIKey is BMHMAPGXBVDTFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9FN2O2/c15-12-5-10(2-1-9(12)7-16)17-11-3-4-13-14(6-11)19-8-18-13/h1-6,17H,8H2.
What are the key properties of 4-(1,3-benzodioxol-5-ylamino)-2-fluorobenzonitrile?
4-(1,3-benzodioxol-5-ylamino)-2-fluorobenzonitrile has a molecular weight of 256.24 g/mol, XLogP of 3.17, 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)-2-fluorobenzonitrile is sourced from PubChem (CID 115367105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).