[(2S)-4-(2,6-dichlorophenyl)-6-fluoro-1,3-benzodioxol-2-yl]methanamine

C14H10Cl2FNO2 — CID 12002154

IUPAC[(2S)-4-(2,6-dichlorophenyl)-6-fluoro-1,3-benzodioxol-2-yl]methanamine
SMILESNC[C@H]1Oc2cc(F)cc(-c3c(Cl)cccc3Cl)c2O1
InChIInChI=1S/C14H10Cl2FNO2/c15-9-2-1-3-10(16)13(9)8-4-7(17)5-11-14(8)20-12(6-18)19-11/h1-5,12H,6,18H2/t12-/m0/s1
InChIKeyCFSFCQIGDPGGRU-LBPRGKRZSA-N
MW314.14 g/mol
LogP3.86
Rot. Bonds2

About [(2S)-4-(2,6-dichlorophenyl)-6-fluoro-1,3-benzodioxol-2-yl]methanamine

[(2S)-4-(2,6-dichlorophenyl)-6-fluoro-1,3-benzodioxol-2-yl]methanamine (PubChem CID 12002154) has the molecular formula C14H10Cl2FNO2 and a molecular weight of 314.14 g/mol. Its IUPAC name is [(2S)-4-(2,6-dichlorophenyl)-6-fluoro-1,3-benzodioxol-2-yl]methanamine.

Molecular Properties

Compound Name[(2S)-4-(2,6-dichlorophenyl)-6-fluoro-1,3-benzodioxol-2-yl]methanamine
PubChem CID12002154
Molecular FormulaC14H10Cl2FNO2
Molecular Weight314.14 g/mol
Exact Mass313.01
IUPAC Name[(2S)-4-(2,6-dichlorophenyl)-6-fluoro-1,3-benzodioxol-2-yl]methanamine
SMILESNC[C@H]1Oc2cc(F)cc(-c3c(Cl)cccc3Cl)c2O1
InChIInChI=1S/C14H10Cl2FNO2/c15-9-2-1-3-10(16)13(9)8-4-7(17)5-11-14(8)20-12(6-18)19-11/h1-5,12H,6,18H2/t12-/m0/s1
InChIKeyCFSFCQIGDPGGRU-LBPRGKRZSA-N
XLogP3.86
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.14
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[7-(2,6-Dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methanamine
CID 11426940
[(2R)-7-(2,6-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methanamine
CID 11948290
[(3S)-5-(2-chlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
CID 12002113
[(3S)-5-(2,4-dichlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
CID 12002130
[6-Fluoro-4-(2-methoxyphenyl)-1,3-benzodioxol-2-yl]methanamine
CID 12002131
(6-Fluoro-4-phenyl-1,3-benzodioxol-2-yl)methanamine
CID 12002132
[4-(3-Chlorophenyl)-6-fluoro-1,3-benzodioxol-2-yl]methanamine
CID 12002133
[4-(4-Chlorophenyl)-6-fluoro-1,3-benzodioxol-2-yl]methanamine
CID 12002134
[6-Fluoro-4-(2-methylphenyl)-1,3-benzodioxol-2-yl]methanamine
CID 12002135
[4-(2,5-Dichlorophenyl)-6-fluoro-1,3-benzodioxol-2-yl]methanamine
CID 12002136
[6-Fluoro-4-[2-(trifluoromethyl)phenyl]-1,3-benzodioxol-2-yl]methanamine
CID 12002137
[6-Fluoro-4-(2-fluorophenyl)-1,3-benzodioxol-2-yl]methanamine
CID 12002138

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-(2,6-dichlorophenyl)-6-fluoro-1,3-benzodioxol-2-yl]methanamine?
The IUPAC name of [(2S)-4-(2,6-dichlorophenyl)-6-fluoro-1,3-benzodioxol-2-yl]methanamine (CID 12002154) is [(2S)-4-(2,6-dichlorophenyl)-6-fluoro-1,3-benzodioxol-2-yl]methanamine.
What is the SMILES notation for [(2S)-4-(2,6-dichlorophenyl)-6-fluoro-1,3-benzodioxol-2-yl]methanamine?
The canonical SMILES for [(2S)-4-(2,6-dichlorophenyl)-6-fluoro-1,3-benzodioxol-2-yl]methanamine is NC[C@H]1Oc2cc(F)cc(-c3c(Cl)cccc3Cl)c2O1.
What is the InChIKey of [(2S)-4-(2,6-dichlorophenyl)-6-fluoro-1,3-benzodioxol-2-yl]methanamine?
The InChIKey is CFSFCQIGDPGGRU-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H10Cl2FNO2/c15-9-2-1-3-10(16)13(9)8-4-7(17)5-11-14(8)20-12(6-18)19-11/h1-5,12H,6,18H2/t12-/m0/s1.
What are the key properties of [(2S)-4-(2,6-dichlorophenyl)-6-fluoro-1,3-benzodioxol-2-yl]methanamine?
[(2S)-4-(2,6-dichlorophenyl)-6-fluoro-1,3-benzodioxol-2-yl]methanamine has a molecular weight of 314.14 g/mol, XLogP of 3.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-(2,6-dichlorophenyl)-6-fluoro-1,3-benzodioxol-2-yl]methanamine is sourced from PubChem (CID 12002154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).