N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2,5-difluoroaniline

C16H15F2NO2 — CID 43583399

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2,5-difluoroaniline
SMILESFc1ccc(F)c(NCc2cccc3c2OCCCO3)c1
InChIInChI=1S/C16H15F2NO2/c17-12-5-6-13(18)14(9-12)19-10-11-3-1-4-15-16(11)21-8-2-7-20-15/h1,3-6,9,19H,2,7-8,10H2
InChIKeyGAUMMXJVIIWFHW-UHFFFAOYSA-N
MW291.30 g/mol
LogP3.74
Rot. Bonds3

About N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2,5-difluoroaniline

N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2,5-difluoroaniline (PubChem CID 43583399) has the molecular formula C16H15F2NO2 and a molecular weight of 291.30 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2,5-difluoroaniline.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2,5-difluoroaniline
PubChem CID43583399
Molecular FormulaC16H15F2NO2
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2,5-difluoroaniline
SMILESFc1ccc(F)c(NCc2cccc3c2OCCCO3)c1
InChIInChI=1S/C16H15F2NO2/c17-12-5-6-13(18)14(9-12)19-10-11-3-1-4-15-16(11)21-8-2-7-20-15/h1,3-6,9,19H,2,7-8,10H2
InChIKeyGAUMMXJVIIWFHW-UHFFFAOYSA-N
XLogP3.74
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-5-fluoroaniline
CID 107632697
2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-5-fluorobenzonitrile
CID 133385586
2-bromo-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-fluoroaniline
CID 43583790
2-chloro-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-fluoroaniline
CID 43583856
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2,3,4-trifluoroaniline
CID 43583395
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-fluoro-2-methoxyaniline
CID 61036848
4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-3-fluorobenzonitrile
CID 133385416
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-fluoroaniline
CID 43583494
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-fluoro-4-methylaniline
CID 43583784
4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-3,5-difluorobenzonitrile
CID 133385609
(1S)-1-(3,4-difluorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)ethanol
CID 94779111
4-chloro-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-iodoaniline
CID 107631640

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2,5-difluoroaniline?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2,5-difluoroaniline (CID 43583399) is N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2,5-difluoroaniline.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2,5-difluoroaniline?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2,5-difluoroaniline is Fc1ccc(F)c(NCc2cccc3c2OCCCO3)c1.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2,5-difluoroaniline?
The InChIKey is GAUMMXJVIIWFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2NO2/c17-12-5-6-13(18)14(9-12)19-10-11-3-1-4-15-16(11)21-8-2-7-20-15/h1,3-6,9,19H,2,7-8,10H2.
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2,5-difluoroaniline?
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2,5-difluoroaniline has a molecular weight of 291.30 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2,5-difluoroaniline is sourced from PubChem (CID 43583399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).