[[(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methylamino]methanetriol

C11H14FNO4 — CID 165409751

IUPAC[[(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methylamino]methanetriol
SMILESOC(O)(O)NC[C@@H]1OCCc2cccc(F)c21
InChIInChI=1S/C11H14FNO4/c12-8-3-1-2-7-4-5-17-9(10(7)8)6-13-11(14,15)16/h1-3,9,13-16H,4-6H2/t9-/m0/s1
InChIKeyDBCABWDQNCYVKR-VIFPVBQESA-N
MW243.23 g/mol
LogP-0.38
Rot. Bonds3

About [[(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methylamino]methanetriol

[[(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methylamino]methanetriol (PubChem CID 165409751) has the molecular formula C11H14FNO4 and a molecular weight of 243.23 g/mol. Its IUPAC name is [[(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methylamino]methanetriol.

Molecular Properties

Compound Name[[(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methylamino]methanetriol
PubChem CID165409751
Molecular FormulaC11H14FNO4
Molecular Weight243.23 g/mol
Exact Mass243.09
IUPAC Name[[(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methylamino]methanetriol
SMILESOC(O)(O)NC[C@@H]1OCCc2cccc(F)c21
InChIInChI=1S/C11H14FNO4/c12-8-3-1-2-7-4-5-17-9(10(7)8)6-13-11(14,15)16/h1-3,9,13-16H,4-6H2/t9-/m0/s1
InChIKeyDBCABWDQNCYVKR-VIFPVBQESA-N
XLogP-0.38
TPSA81.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.23
LogP ≤ 5-0.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(1R)-1-ethyl-8-fluoro-3,4-dihydro-1H-isochromene
CID 134211158
1-(8-fluoro-3,4-dihydro-1H-isochromen-1-yl)-N-methylmethanamine;pentanedioic acid
CID 155101041
(1S)-8-fluoro-N-methyl-3,4-dihydro-1H-isochromen-1-amine
CID 175402532
N-methyl-1-[(1S)-8-methyl-3,4-dihydro-1H-isochromen-1-yl]methanamine
CID 134208216
(1R)-1-(8-fluoro-3,4-dihydro-1H-isochromen-1-yl)-N-methylethanamine;pentanedioic acid
CID 175609770
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-ethylpentan-3-amine
CID 65039540
1-[(1S)-4-chloro-1,3-dihydro-2-benzofuran-1-yl]-N-methylmethanamine;1-[(1R)-4-chloro-1,3-dihydro-2-benzofuran-1-yl]-N-methylmethanamine;1-[(1R)-4-cyclobutyl-1,3-dihydro-2-benzofuran-1-yl]-N-methylmethanamine;1-[(1S)-4-cyclobutyl-1,3-dihydro-2-benzofuran-1-yl]-N-methylmethanamine;N-[[(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methyl]cyclobutanamine;N-[[(1S)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methyl]cyclobutanamine
CID 158198858
2-(2,6-difluorophenyl)-1,3-dioxolane
CID 10511746
2-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-3,3,3-trifluoro-2-methylpropanoic acid
CID 79788898
1-[(3S)-9-fluoro-3-propan-2-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]-N-methylmethanamine
CID 165409740
tert-butyl N-[(8-ethenyl-3,4-dihydro-1H-isochromen-1-yl)methyl]carbamate
CID 165145590
[(1S)-8-chloro-3,4-dihydro-1H-isochromen-1-yl]methanamine
CID 134208091

Frequently Asked Questions

What is the IUPAC name of [[(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methylamino]methanetriol?
The IUPAC name of [[(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methylamino]methanetriol (CID 165409751) is [[(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methylamino]methanetriol.
What is the SMILES notation for [[(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methylamino]methanetriol?
The canonical SMILES for [[(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methylamino]methanetriol is OC(O)(O)NC[C@@H]1OCCc2cccc(F)c21.
What is the InChIKey of [[(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methylamino]methanetriol?
The InChIKey is DBCABWDQNCYVKR-VIFPVBQESA-N. The full InChI is InChI=1S/C11H14FNO4/c12-8-3-1-2-7-4-5-17-9(10(7)8)6-13-11(14,15)16/h1-3,9,13-16H,4-6H2/t9-/m0/s1.
What are the key properties of [[(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methylamino]methanetriol?
[[(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methylamino]methanetriol has a molecular weight of 243.23 g/mol, XLogP of -0.38, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1R)-8-fluoro-3,4-dihydro-1H-isochromen-1-yl]methylamino]methanetriol is sourced from PubChem (CID 165409751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).