N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,5-difluoroaniline

C15H12ClF2NO2 — CID 43217408

IUPACN-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,5-difluoroaniline
SMILESFc1ccc(F)c(NCc2cc(Cl)c3c(c2)OCCO3)c1
InChIInChI=1S/C15H12ClF2NO2/c16-11-5-9(6-14-15(11)21-4-3-20-14)8-19-13-7-10(17)1-2-12(13)18/h1-2,5-7,19H,3-4,8H2
InChIKeyYMKHUWHISIYQCM-UHFFFAOYSA-N
MW311.72 g/mol
LogP4.00
Rot. Bonds3

About N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,5-difluoroaniline

N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,5-difluoroaniline (PubChem CID 43217408) has the molecular formula C15H12ClF2NO2 and a molecular weight of 311.72 g/mol. Its IUPAC name is N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,5-difluoroaniline.

Molecular Properties

Compound NameN-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,5-difluoroaniline
PubChem CID43217408
Molecular FormulaC15H12ClF2NO2
Molecular Weight311.72 g/mol
Exact Mass311.05
IUPAC NameN-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,5-difluoroaniline
SMILESFc1ccc(F)c(NCc2cc(Cl)c3c(c2)OCCO3)c1
InChIInChI=1S/C15H12ClF2NO2/c16-11-5-9(6-14-15(11)21-4-3-20-14)8-19-13-7-10(17)1-2-12(13)18/h1-2,5-7,19H,3-4,8H2
InChIKeyYMKHUWHISIYQCM-UHFFFAOYSA-N
XLogP4.00
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.72
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-fluoro-5-methylaniline
CID 43217463
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2,5-difluoroaniline
CID 28614019
2-bromo-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-fluoroaniline
CID 43326536
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2,3,5-trifluoroaniline
CID 62809286
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-fluoroquinazolin-4-amine
CID 78901330
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2,5-difluoroaniline
CID 43583399
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2,5-difluoroaniline
CID 43804025
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(2,5-difluorophenyl)sulfanylacetamide
CID 9405679
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(2-fluorophenyl)methanamine
CID 43217071
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-chloro-5-fluoroaniline
CID 107527697
N-[(4-bromo-3-chlorophenyl)methyl]-2,5-difluoroaniline
CID 114076366
2-bromo-4-chloro-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]aniline
CID 81264393

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,5-difluoroaniline?
The IUPAC name of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,5-difluoroaniline (CID 43217408) is N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,5-difluoroaniline.
What is the SMILES notation for N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,5-difluoroaniline?
The canonical SMILES for N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,5-difluoroaniline is Fc1ccc(F)c(NCc2cc(Cl)c3c(c2)OCCO3)c1.
What is the InChIKey of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,5-difluoroaniline?
The InChIKey is YMKHUWHISIYQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF2NO2/c16-11-5-9(6-14-15(11)21-4-3-20-14)8-19-13-7-10(17)1-2-12(13)18/h1-2,5-7,19H,3-4,8H2.
What are the key properties of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,5-difluoroaniline?
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,5-difluoroaniline has a molecular weight of 311.72 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,5-difluoroaniline is sourced from PubChem (CID 43217408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).