N-(1,3-dioxan-4-ylmethyl)-2-fluoro-5-methoxyaniline

C12H16FNO3 — CID 81093394

IUPACN-(1,3-dioxan-4-ylmethyl)-2-fluoro-5-methoxyaniline
SMILESCOc1ccc(F)c(NCC2CCOCO2)c1
InChIInChI=1S/C12H16FNO3/c1-15-9-2-3-11(13)12(6-9)14-7-10-4-5-16-8-17-10/h2-3,6,10,14H,4-5,7-8H2,1H3
InChIKeyHJNIJRKUQYSLDU-UHFFFAOYSA-N
MW241.26 g/mol
LogP2.01
Rot. Bonds4

About N-(1,3-dioxan-4-ylmethyl)-2-fluoro-5-methoxyaniline

N-(1,3-dioxan-4-ylmethyl)-2-fluoro-5-methoxyaniline (PubChem CID 81093394) has the molecular formula C12H16FNO3 and a molecular weight of 241.26 g/mol. Its IUPAC name is N-(1,3-dioxan-4-ylmethyl)-2-fluoro-5-methoxyaniline.

Molecular Properties

Compound NameN-(1,3-dioxan-4-ylmethyl)-2-fluoro-5-methoxyaniline
PubChem CID81093394
Molecular FormulaC12H16FNO3
Molecular Weight241.26 g/mol
Exact Mass241.11
IUPAC NameN-(1,3-dioxan-4-ylmethyl)-2-fluoro-5-methoxyaniline
SMILESCOc1ccc(F)c(NCC2CCOCO2)c1
InChIInChI=1S/C12H16FNO3/c1-15-9-2-3-11(13)12(6-9)14-7-10-4-5-16-8-17-10/h2-3,6,10,14H,4-5,7-8H2,1H3
InChIKeyHJNIJRKUQYSLDU-UHFFFAOYSA-N
XLogP2.01
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.26
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-dioxan-4-ylmethyl)-2,4-dimethoxyaniline
CID 81101068
2-fluoro-5-methoxy-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)aniline
CID 102897506
2-fluoro-5-methoxy-N-(pyrrolidin-2-ylmethyl)aniline
CID 106638811
N-(1,3-dioxan-4-ylmethyl)-2,6-difluoro-3-methylaniline
CID 82818649
4-chloro-N-(1,3-dioxan-4-ylmethyl)-2-methoxy-5-methylaniline
CID 81101301
N-(1,3-dioxan-4-ylmethyl)-2,4,6-trifluoroaniline
CID 81094868
N-(1,3-dioxan-4-ylmethyl)-3,4,5-trifluoroaniline
CID 81101688
N-(1,3-dioxan-4-ylmethyl)-2-methylsulfanylaniline
CID 104952378
2-chloro-N-(1,3-dioxan-4-ylmethyl)-4-methylaniline
CID 81102036
5-methoxy-2-nitro-N-(oxolan-2-ylmethyl)aniline
CID 78954558
N-(1,3-dioxan-4-ylmethyl)-4-phenoxyaniline
CID 81093029
3-chloro-N-(1,3-dioxan-4-ylmethyl)-5-fluoroaniline
CID 104952400

Frequently Asked Questions

What is the IUPAC name of N-(1,3-dioxan-4-ylmethyl)-2-fluoro-5-methoxyaniline?
The IUPAC name of N-(1,3-dioxan-4-ylmethyl)-2-fluoro-5-methoxyaniline (CID 81093394) is N-(1,3-dioxan-4-ylmethyl)-2-fluoro-5-methoxyaniline.
What is the SMILES notation for N-(1,3-dioxan-4-ylmethyl)-2-fluoro-5-methoxyaniline?
The canonical SMILES for N-(1,3-dioxan-4-ylmethyl)-2-fluoro-5-methoxyaniline is COc1ccc(F)c(NCC2CCOCO2)c1.
What is the InChIKey of N-(1,3-dioxan-4-ylmethyl)-2-fluoro-5-methoxyaniline?
The InChIKey is HJNIJRKUQYSLDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO3/c1-15-9-2-3-11(13)12(6-9)14-7-10-4-5-16-8-17-10/h2-3,6,10,14H,4-5,7-8H2,1H3.
What are the key properties of N-(1,3-dioxan-4-ylmethyl)-2-fluoro-5-methoxyaniline?
N-(1,3-dioxan-4-ylmethyl)-2-fluoro-5-methoxyaniline has a molecular weight of 241.26 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dioxan-4-ylmethyl)-2-fluoro-5-methoxyaniline is sourced from PubChem (CID 81093394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).