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

C16H15ClFNO2 — CID 43217463

IUPACN-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-fluoro-5-methylaniline
SMILESCc1ccc(F)c(NCc2cc(Cl)c3c(c2)OCCO3)c1
InChIInChI=1S/C16H15ClFNO2/c1-10-2-3-13(18)14(6-10)19-9-11-7-12(17)16-15(8-11)20-4-5-21-16/h2-3,6-8,19H,4-5,9H2,1H3
InChIKeyKIKJUJQXZJGFRI-UHFFFAOYSA-N
MW307.75 g/mol
LogP4.17
Rot. Bonds3

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

N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-fluoro-5-methylaniline (PubChem CID 43217463) has the molecular formula C16H15ClFNO2 and a molecular weight of 307.75 g/mol. Its IUPAC name is N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-fluoro-5-methylaniline.

Molecular Properties

Compound NameN-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-fluoro-5-methylaniline
PubChem CID43217463
Molecular FormulaC16H15ClFNO2
Molecular Weight307.75 g/mol
Exact Mass307.08
IUPAC NameN-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-fluoro-5-methylaniline
SMILESCc1ccc(F)c(NCc2cc(Cl)c3c(c2)OCCO3)c1
InChIInChI=1S/C16H15ClFNO2/c1-10-2-3-13(18)14(6-10)19-9-11-7-12(17)16-15(8-11)20-4-5-21-16/h2-3,6-8,19H,4-5,9H2,1H3
InChIKeyKIKJUJQXZJGFRI-UHFFFAOYSA-N
XLogP4.17
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.75
LogP ≤ 54.17
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]-2,5-difluoroaniline
CID 43217408
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,5-dimethylaniline
CID 43143929
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111245032
N-[(3-chloro-4-methoxyphenyl)methyl]-2-fluoro-5-methylaniline
CID 65022563
N-[(2,6-dichlorophenyl)methyl]-2-fluoro-5-methylaniline
CID 28879400
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(2-fluorophenyl)methanamine
CID 43217071
4-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-methylpyrimidine-2,4-diamine
CID 136576845
2-bromo-4-chloro-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]aniline
CID 81264393
2-bromo-5-chloro-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]aniline
CID 81264046
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2,3,5-trifluoroaniline
CID 62809286
6-chloro-N-[(3,5-dimethylphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 63428335
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2,5-difluoroaniline
CID 28614019

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-fluoro-5-methylaniline?
The IUPAC name of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-fluoro-5-methylaniline (CID 43217463) is N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-fluoro-5-methylaniline.
What is the SMILES notation for N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-fluoro-5-methylaniline?
The canonical SMILES for N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-fluoro-5-methylaniline is Cc1ccc(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-fluoro-5-methylaniline?
The InChIKey is KIKJUJQXZJGFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFNO2/c1-10-2-3-13(18)14(6-10)19-9-11-7-12(17)16-15(8-11)20-4-5-21-16/h2-3,6-8,19H,4-5,9H2,1H3.
What are the key properties of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-fluoro-5-methylaniline?
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-fluoro-5-methylaniline has a molecular weight of 307.75 g/mol, XLogP of 4.17, 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-fluoro-5-methylaniline is sourced from PubChem (CID 43217463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).