N-(1,3-benzodioxol-5-ylmethyl)-2,5-difluoro-4-methylaniline

C15H13F2NO2 — CID 103584645

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2,5-difluoro-4-methylaniline
SMILESCc1cc(F)c(NCc2ccc3c(c2)OCO3)cc1F
InChIInChI=1S/C15H13F2NO2/c1-9-4-12(17)13(6-11(9)16)18-7-10-2-3-14-15(5-10)20-8-19-14/h2-6,18H,7-8H2,1H3
InChIKeyYDAZEJKPDOHONP-UHFFFAOYSA-N
MW277.27 g/mol
LogP3.61
Rot. Bonds3

About N-(1,3-benzodioxol-5-ylmethyl)-2,5-difluoro-4-methylaniline

N-(1,3-benzodioxol-5-ylmethyl)-2,5-difluoro-4-methylaniline (PubChem CID 103584645) has the molecular formula C15H13F2NO2 and a molecular weight of 277.27 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2,5-difluoro-4-methylaniline.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2,5-difluoro-4-methylaniline
PubChem CID103584645
Molecular FormulaC15H13F2NO2
Molecular Weight277.27 g/mol
Exact Mass277.09
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2,5-difluoro-4-methylaniline
SMILESCc1cc(F)c(NCc2ccc3c(c2)OCO3)cc1F
InChIInChI=1S/C15H13F2NO2/c1-9-4-12(17)13(6-11(9)16)18-7-10-2-3-14-15(5-10)20-8-19-14/h2-6,18H,7-8H2,1H3
InChIKeyYDAZEJKPDOHONP-UHFFFAOYSA-N
XLogP3.61
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.27
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2,4,5-trifluoroaniline
CID 62814652
2,5-difluoro-N-[(4-fluoro-3-methylphenyl)methyl]-4-methylaniline
CID 103585043
N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2-fluoroaniline
CID 43555202
4-(1,3-benzodioxol-5-ylmethylamino)-2,5-dimethylphenol
CID 106953607
5-[(3-fluoro-4-methylphenyl)methyl]-1,3-benzodioxole
CID 153168719
4-[(2,5-difluoro-4-methylanilino)methyl]phenol
CID 103585182
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-fluoro-4-methylaniline
CID 28617768
2,5-difluoro-4-methyl-N-[(4-methylsulfanylphenyl)methyl]aniline
CID 103584823
1,2-bis(1,3-benzodioxol-5-ylmethyl)hydrazine;hydrochloride
CID 54605734
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2,5-difluoroaniline
CID 28614019
N-(1,3-benzodioxol-5-ylmethyl)-2-methoxy-5-methylaniline
CID 2853674
5-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-fluoroaniline
CID 43555257

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2,5-difluoro-4-methylaniline?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2,5-difluoro-4-methylaniline (CID 103584645) is N-(1,3-benzodioxol-5-ylmethyl)-2,5-difluoro-4-methylaniline.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2,5-difluoro-4-methylaniline?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2,5-difluoro-4-methylaniline is Cc1cc(F)c(NCc2ccc3c(c2)OCO3)cc1F.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2,5-difluoro-4-methylaniline?
The InChIKey is YDAZEJKPDOHONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2NO2/c1-9-4-12(17)13(6-11(9)16)18-7-10-2-3-14-15(5-10)20-8-19-14/h2-6,18H,7-8H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2,5-difluoro-4-methylaniline?
N-(1,3-benzodioxol-5-ylmethyl)-2,5-difluoro-4-methylaniline has a molecular weight of 277.27 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2,5-difluoro-4-methylaniline is sourced from PubChem (CID 103584645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).