N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-fluoroaniline

C17H18FNO2 — CID 43194260

IUPACN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-fluoroaniline
SMILESCC(Nc1cccc(F)c1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H18FNO2/c1-12(19-15-5-2-4-14(18)11-15)13-6-7-16-17(10-13)21-9-3-8-20-16/h2,4-7,10-12,19H,3,8-9H2,1H3
InChIKeyXRBIYARTYZMTML-UHFFFAOYSA-N
MW287.33 g/mol
LogP4.16
Rot. Bonds3

About N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-fluoroaniline

N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-fluoroaniline (PubChem CID 43194260) has the molecular formula C17H18FNO2 and a molecular weight of 287.33 g/mol. Its IUPAC name is N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-fluoroaniline.

Molecular Properties

Compound NameN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-fluoroaniline
PubChem CID43194260
Molecular FormulaC17H18FNO2
Molecular Weight287.33 g/mol
Exact Mass287.13
IUPAC NameN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-fluoroaniline
SMILESCC(Nc1cccc(F)c1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H18FNO2/c1-12(19-15-5-2-4-14(18)11-15)13-6-7-16-17(10-13)21-9-3-8-20-16/h2,4-7,10-12,19H,3,8-9H2,1H3
InChIKeyXRBIYARTYZMTML-UHFFFAOYSA-N
XLogP4.16
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-fluoroaniline
CID 43194239
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-methylsulfanylaniline
CID 112815840
4-bromo-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]aniline
CID 43194557
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-fluoroanilino)ethanol
CID 61048704
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2,6-difluoroaniline
CID 43123968
3-fluoro-N-[1-(4-fluorophenyl)ethyl]aniline
CID 43178604
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-fluoroaniline
CID 43194656
3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)ethyl]phenol
CID 43193625
N-[1-(1,3-benzodioxol-5-yl)ethyl]aniline
CID 42841562
3,4-dichloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]aniline
CID 43096444
N-[1-(4-chlorophenyl)ethyl]-3-fluoroaniline
CID 43093632
N-(3-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 82536030

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-fluoroaniline?
The IUPAC name of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-fluoroaniline (CID 43194260) is N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-fluoroaniline.
What is the SMILES notation for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-fluoroaniline?
The canonical SMILES for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-fluoroaniline is CC(Nc1cccc(F)c1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-fluoroaniline?
The InChIKey is XRBIYARTYZMTML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO2/c1-12(19-15-5-2-4-14(18)11-15)13-6-7-16-17(10-13)21-9-3-8-20-16/h2,4-7,10-12,19H,3,8-9H2,1H3.
What are the key properties of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-fluoroaniline?
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-fluoroaniline has a molecular weight of 287.33 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-fluoroaniline is sourced from PubChem (CID 43194260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).