4-[(3S)-3-(aminomethyl)-7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl]-5-(trifluoromethyl)benzene-1,2-diol

C16H13F4NO4 — CID 25026661

IUPAC4-[(3S)-3-(aminomethyl)-7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl]-5-(trifluoromethyl)benzene-1,2-diol
SMILESNC[C@H]1COc2cc(F)cc(-c3cc(O)c(O)cc3C(F)(F)F)c2O1
InChIInChI=1S/C16H13F4NO4/c17-7-1-10(15-14(2-7)24-6-8(5-21)25-15)9-3-12(22)13(23)4-11(9)16(18,19)20/h1-4,8,22-23H,5-6,21H2/t8-/m0/s1
InChIKeyPWPBNLCIUSFFRU-QMMMGPOBSA-N
MW359.28 g/mol
LogP3.02
Rot. Bonds2

About 4-[(3S)-3-(aminomethyl)-7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl]-5-(trifluoromethyl)benzene-1,2-diol

4-[(3S)-3-(aminomethyl)-7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl]-5-(trifluoromethyl)benzene-1,2-diol (PubChem CID 25026661) has the molecular formula C16H13F4NO4 and a molecular weight of 359.28 g/mol. Its IUPAC name is 4-[(3S)-3-(aminomethyl)-7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl]-5-(trifluoromethyl)benzene-1,2-diol.

Molecular Properties

Compound Name4-[(3S)-3-(aminomethyl)-7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl]-5-(trifluoromethyl)benzene-1,2-diol
PubChem CID25026661
Molecular FormulaC16H13F4NO4
Molecular Weight359.28 g/mol
Exact Mass359.08
IUPAC Name4-[(3S)-3-(aminomethyl)-7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl]-5-(trifluoromethyl)benzene-1,2-diol
SMILESNC[C@H]1COc2cc(F)cc(-c3cc(O)c(O)cc3C(F)(F)F)c2O1
InChIInChI=1S/C16H13F4NO4/c17-7-1-10(15-14(2-7)24-6-8(5-21)25-15)9-3-12(22)13(23)4-11(9)16(18,19)20/h1-4,8,22-23H,5-6,21H2/t8-/m0/s1
InChIKeyPWPBNLCIUSFFRU-QMMMGPOBSA-N
XLogP3.02
TPSA84.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.28
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-[(2R)-2-(aminomethyl)-6-fluoro-3,4-dihydro-2H-chromen-8-yl]-5-(trifluoromethyl)benzene-1,2-diol
CID 25010106
4-(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)-5-(trifluoromethyl)benzene-1,2-diol;methanamine
CID 143663570
[(3S)-5-(2-chlorophenyl)-7-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
CID 25026657
[(3S)-5-(2-chloro-6-fluorophenyl)-7-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
CID 58733950
4-[(2R)-2-(aminomethyl)-6-fluoro-3,4-dihydro-2H-chromen-8-yl]-3-(trifluoromethyl)phenol
CID 70301922
[(3R)-6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
CID 54112466
[(3S)-6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
CID 54112467
[(3S)-5-(2,5-difluorophenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
CID 59004955
[(2R)-8-[2,4-bis(trifluoromethyl)phenyl]-6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine
CID 87494129
[(3S)-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
CID 58733951
[(2R)-6-fluoro-8-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-2-yl]methanamine
CID 15940770
5-(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)-4-(trifluoromethyl)benzene-1,2,3-triol;methanamine
CID 143663597

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-(aminomethyl)-7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl]-5-(trifluoromethyl)benzene-1,2-diol?
The IUPAC name of 4-[(3S)-3-(aminomethyl)-7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl]-5-(trifluoromethyl)benzene-1,2-diol (CID 25026661) is 4-[(3S)-3-(aminomethyl)-7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl]-5-(trifluoromethyl)benzene-1,2-diol.
What is the SMILES notation for 4-[(3S)-3-(aminomethyl)-7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl]-5-(trifluoromethyl)benzene-1,2-diol?
The canonical SMILES for 4-[(3S)-3-(aminomethyl)-7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl]-5-(trifluoromethyl)benzene-1,2-diol is NC[C@H]1COc2cc(F)cc(-c3cc(O)c(O)cc3C(F)(F)F)c2O1.
What is the InChIKey of 4-[(3S)-3-(aminomethyl)-7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl]-5-(trifluoromethyl)benzene-1,2-diol?
The InChIKey is PWPBNLCIUSFFRU-QMMMGPOBSA-N. The full InChI is InChI=1S/C16H13F4NO4/c17-7-1-10(15-14(2-7)24-6-8(5-21)25-15)9-3-12(22)13(23)4-11(9)16(18,19)20/h1-4,8,22-23H,5-6,21H2/t8-/m0/s1.
What are the key properties of 4-[(3S)-3-(aminomethyl)-7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl]-5-(trifluoromethyl)benzene-1,2-diol?
4-[(3S)-3-(aminomethyl)-7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl]-5-(trifluoromethyl)benzene-1,2-diol has a molecular weight of 359.28 g/mol, XLogP of 3.02, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-(aminomethyl)-7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl]-5-(trifluoromethyl)benzene-1,2-diol is sourced from PubChem (CID 25026661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).