lithium (3-fluorobenzene-2-id-1-yl) N,N-diethylcarbamate

C11H13FLiNO2 — CID 138980603

IUPAClithium (3-fluorobenzene-2-id-1-yl) N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1[c-]c(F)ccc1.[Li+]
InChIInChI=1S/C11H13FNO2.Li/c1-3-13(4-2)11(14)15-10-7-5-6-9(12)8-10;/h5-7H,3-4H2,1-2H3;/q-1;+1
InChIKeyGCUHIYHCXFNNNZ-UHFFFAOYSA-N
MW217.17 g/mol
LogP-0.53
Rot. Bonds3

About lithium (3-fluorobenzene-2-id-1-yl) N,N-diethylcarbamate

lithium (3-fluorobenzene-2-id-1-yl) N,N-diethylcarbamate (PubChem CID 138980603) has the molecular formula C11H13FLiNO2 and a molecular weight of 217.17 g/mol. Its IUPAC name is lithium (3-fluorobenzene-2-id-1-yl) N,N-diethylcarbamate.

Molecular Properties

Compound Namelithium (3-fluorobenzene-2-id-1-yl) N,N-diethylcarbamate
PubChem CID138980603
Molecular FormulaC11H13FLiNO2
Molecular Weight217.17 g/mol
Exact Mass217.11
IUPAC Namelithium (3-fluorobenzene-2-id-1-yl) N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1[c-]c(F)ccc1.[Li+]
InChIInChI=1S/C11H13FNO2.Li/c1-3-13(4-2)11(14)15-10-7-5-6-9(12)8-10;/h5-7H,3-4H2,1-2H3;/q-1;+1
InChIKeyGCUHIYHCXFNNNZ-UHFFFAOYSA-N
XLogP-0.53
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.17
LogP ≤ 5-0.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze lithium (3-fluorobenzene-2-id-1-yl) N,N-diethylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

lithium phenyl N,N-diethylcarbamate
CID 25258917
chlorozinc(1+);phenyl N,N-diethylcarbamate
CID 138976463
[(3Z)-penta-1,3-dien-3-yl] N,N-di(propan-2-yl)carbamate
CID 15727158
[(3E)-penta-1,3-dien-3-yl] N,N-di(propan-2-yl)carbamate
CID 15727159
[(3E,5Z)-hepta-1,3,5-trien-4-yl] N-ethyl-N-methylcarbamate
CID 143885710
lithium [3-[di(propan-2-yl)carbamoyloxy]benzene-2-id-1-yl] N,N-di(propan-2-yl)carbamate
CID 25258684
lithium (3-methoxybenzene-2-id-1-yl) N,N-diethylcarbamate
CID 25258688
lithium (4-fluorobenzene-6-id-1-yl) N,N-di(propan-2-yl)carbamate
CID 25258910
lithium (3-fluorobenzene-2-id-1-yl) N,N-di(propan-2-yl)carbamate
CID 25258912
lithium (4-fluorobenzene-5-id-1-yl) N,N-di(propan-2-yl)carbamate
CID 25258919
lithium (3-bromobenzene-2-id-1-yl) N,N-diethylcarbamate
CID 49841521
lithium phenyl N,N-di(propan-2-yl)carbamate
CID 85691606

Frequently Asked Questions

What is the IUPAC name of lithium (3-fluorobenzene-2-id-1-yl) N,N-diethylcarbamate?
The IUPAC name of lithium (3-fluorobenzene-2-id-1-yl) N,N-diethylcarbamate (CID 138980603) is lithium (3-fluorobenzene-2-id-1-yl) N,N-diethylcarbamate.
What is the SMILES notation for lithium (3-fluorobenzene-2-id-1-yl) N,N-diethylcarbamate?
The canonical SMILES for lithium (3-fluorobenzene-2-id-1-yl) N,N-diethylcarbamate is CCN(CC)C(=O)Oc1[c-]c(F)ccc1.[Li+].
What is the InChIKey of lithium (3-fluorobenzene-2-id-1-yl) N,N-diethylcarbamate?
The InChIKey is GCUHIYHCXFNNNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FNO2.Li/c1-3-13(4-2)11(14)15-10-7-5-6-9(12)8-10;/h5-7H,3-4H2,1-2H3;/q-1;+1.
What are the key properties of lithium (3-fluorobenzene-2-id-1-yl) N,N-diethylcarbamate?
lithium (3-fluorobenzene-2-id-1-yl) N,N-diethylcarbamate has a molecular weight of 217.17 g/mol, XLogP of -0.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for lithium (3-fluorobenzene-2-id-1-yl) N,N-diethylcarbamate is sourced from PubChem (CID 138980603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).