(3S)-3-(fluoromethyl)-7-nitro-1,2,3,4-tetrahydroisoquinoline

C10H11FN2O2 — CID 10488642

IUPAC(3S)-3-(fluoromethyl)-7-nitro-1,2,3,4-tetrahydroisoquinoline
SMILESO=[N+]([O-])c1ccc2c(c1)CN[C@H](CF)C2
InChIInChI=1S/C10H11FN2O2/c11-5-9-3-7-1-2-10(13(14)15)4-8(7)6-12-9/h1-2,4,9,12H,3,5-6H2/t9-/m0/s1
InChIKeyUVZIROVIMYDLKZ-VIFPVBQESA-N
MW210.21 g/mol
LogP1.58
Rot. Bonds2

About (3S)-3-(fluoromethyl)-7-nitro-1,2,3,4-tetrahydroisoquinoline

(3S)-3-(fluoromethyl)-7-nitro-1,2,3,4-tetrahydroisoquinoline (PubChem CID 10488642) has the molecular formula C10H11FN2O2 and a molecular weight of 210.21 g/mol. Its IUPAC name is (3S)-3-(fluoromethyl)-7-nitro-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name(3S)-3-(fluoromethyl)-7-nitro-1,2,3,4-tetrahydroisoquinoline
PubChem CID10488642
Molecular FormulaC10H11FN2O2
Molecular Weight210.21 g/mol
Exact Mass210.08
IUPAC Name(3S)-3-(fluoromethyl)-7-nitro-1,2,3,4-tetrahydroisoquinoline
SMILESO=[N+]([O-])c1ccc2c(c1)CN[C@H](CF)C2
InChIInChI=1S/C10H11FN2O2/c11-5-9-3-7-1-2-10(13(14)15)4-8(7)6-12-9/h1-2,4,9,12H,3,5-6H2/t9-/m0/s1
InChIKeyUVZIROVIMYDLKZ-VIFPVBQESA-N
XLogP1.58
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.21
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

((3R)-7-nitro-1,2,3,4-tetrahydroisoquinolin-3-yl)methanol
CID 10822243
1,2,3,4-Tetrahydro-7-nitroisoquinoline
CID 6424833
3-Methyl-7-nitro-1,2,3,4-tetrahydroisoquinoline
CID 15407445
7-nitro-2,3,4,5-tetrahydro-1H-1,5-methanobenzo[d]azepine
CID 9816191
CBMicro_026009
CID 2729790
3-Fluoromethyl-7-isothiocyanato-1,2,3,4-tetrahydro-isoquinoline
CID 10704267
5-Nitro-11-aza-tricyclo[7.3.1.0*2,7*]trideca-2,4,6-triene
CID 9815827
4-Nitro-11-aza-tricyclo[7.3.1.0*2,7*]trideca-2,4,6-triene
CID 10176791
(R)-3-methyl-7-nitro-1,2,3,4-tetrahydroisoquinoline
CID 10487987
3-Isoquinolinemethanol, 1,2,3,4-tetrahydro-7-nitro-, (3S)-
CID 10608431
1-[2-(4-Nitrophenyl)ethyl]piperazine
CID 14985965
3-Ethyl-7-nitro-1,2,3,4-tetrahydroisoquinoline
CID 21584293

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(fluoromethyl)-7-nitro-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of (3S)-3-(fluoromethyl)-7-nitro-1,2,3,4-tetrahydroisoquinoline (CID 10488642) is (3S)-3-(fluoromethyl)-7-nitro-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for (3S)-3-(fluoromethyl)-7-nitro-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for (3S)-3-(fluoromethyl)-7-nitro-1,2,3,4-tetrahydroisoquinoline is O=[N+]([O-])c1ccc2c(c1)CN[C@H](CF)C2.
What is the InChIKey of (3S)-3-(fluoromethyl)-7-nitro-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is UVZIROVIMYDLKZ-VIFPVBQESA-N. The full InChI is InChI=1S/C10H11FN2O2/c11-5-9-3-7-1-2-10(13(14)15)4-8(7)6-12-9/h1-2,4,9,12H,3,5-6H2/t9-/m0/s1.
What are the key properties of (3S)-3-(fluoromethyl)-7-nitro-1,2,3,4-tetrahydroisoquinoline?
(3S)-3-(fluoromethyl)-7-nitro-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 210.21 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(fluoromethyl)-7-nitro-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 10488642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).