4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-3,5-difluorobenzonitrile

C17H14F2N2O2 — CID 133385609

IUPAC4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-3,5-difluorobenzonitrile
SMILESN#Cc1cc(F)c(NCc2cccc3c2OCCCO3)c(F)c1
InChIInChI=1S/C17H14F2N2O2/c18-13-7-11(9-20)8-14(19)16(13)21-10-12-3-1-4-15-17(12)23-6-2-5-22-15/h1,3-4,7-8,21H,2,5-6,10H2
InChIKeyRPGRUMJVBJVBTB-UHFFFAOYSA-N
MW316.31 g/mol
LogP3.61
Rot. Bonds3

About 4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-3,5-difluorobenzonitrile

4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-3,5-difluorobenzonitrile (PubChem CID 133385609) has the molecular formula C17H14F2N2O2 and a molecular weight of 316.31 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-3,5-difluorobenzonitrile.

Molecular Properties

Compound Name4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-3,5-difluorobenzonitrile
PubChem CID133385609
Molecular FormulaC17H14F2N2O2
Molecular Weight316.31 g/mol
Exact Mass316.10
IUPAC Name4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-3,5-difluorobenzonitrile
SMILESN#Cc1cc(F)c(NCc2cccc3c2OCCCO3)c(F)c1
InChIInChI=1S/C17H14F2N2O2/c18-13-7-11(9-20)8-14(19)16(13)21-10-12-3-1-4-15-17(12)23-6-2-5-22-15/h1,3-4,7-8,21H,2,5-6,10H2
InChIKeyRPGRUMJVBJVBTB-UHFFFAOYSA-N
XLogP3.61
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-3-fluorobenzonitrile
CID 133385416
2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-5-fluorobenzonitrile
CID 133385586
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2,5-difluoroaniline
CID 43583399
4-[[2-(aminomethyl)phenyl]methylamino]-3,5-difluorobenzonitrile
CID 81294412
2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)benzonitrile
CID 43583479
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2,3,4-trifluoroaniline
CID 43583395
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-fluoro-4-methylaniline
CID 43583784
5-bromo-2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)benzonitrile
CID 82693282
3-chloro-5-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-1,2-thiazole-4-carbonitrile
CID 133385513
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)prop-2-yn-1-amine
CID 43583268
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3,4-dimethylaniline
CID 43583469
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-fluoroaniline
CID 43583494

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-3,5-difluorobenzonitrile?
The IUPAC name of 4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-3,5-difluorobenzonitrile (CID 133385609) is 4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-3,5-difluorobenzonitrile.
What is the SMILES notation for 4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-3,5-difluorobenzonitrile?
The canonical SMILES for 4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-3,5-difluorobenzonitrile is N#Cc1cc(F)c(NCc2cccc3c2OCCCO3)c(F)c1.
What is the InChIKey of 4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-3,5-difluorobenzonitrile?
The InChIKey is RPGRUMJVBJVBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N2O2/c18-13-7-11(9-20)8-14(19)16(13)21-10-12-3-1-4-15-17(12)23-6-2-5-22-15/h1,3-4,7-8,21H,2,5-6,10H2.
What are the key properties of 4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-3,5-difluorobenzonitrile?
4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-3,5-difluorobenzonitrile has a molecular weight of 316.31 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-3,5-difluorobenzonitrile is sourced from PubChem (CID 133385609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).