lithium (3-fluorobenzene-2-id-1-yl) N,N-di(propan-2-yl)carbamate

C13H17FLiNO2 — CID 25258912

IUPAClithium (3-fluorobenzene-2-id-1-yl) N,N-di(propan-2-yl)carbamate
SMILESCC(C)N(C(=O)Oc1[c-]c(F)ccc1)C(C)C.[Li+]
InChIInChI=1S/C13H17FNO2.Li/c1-9(2)15(10(3)4)13(16)17-12-7-5-6-11(14)8-12;/h5-7,9-10H,1-4H3;/q-1;+1
InChIKeyJKCWYZMCUMEJST-UHFFFAOYSA-N
MW245.22 g/mol
LogP0.25
Rot. Bonds3

About lithium (3-fluorobenzene-2-id-1-yl) N,N-di(propan-2-yl)carbamate

lithium (3-fluorobenzene-2-id-1-yl) N,N-di(propan-2-yl)carbamate (PubChem CID 25258912) has the molecular formula C13H17FLiNO2 and a molecular weight of 245.22 g/mol. Its IUPAC name is lithium (3-fluorobenzene-2-id-1-yl) N,N-di(propan-2-yl)carbamate.

Molecular Properties

Compound Namelithium (3-fluorobenzene-2-id-1-yl) N,N-di(propan-2-yl)carbamate
PubChem CID25258912
Molecular FormulaC13H17FLiNO2
Molecular Weight245.22 g/mol
Exact Mass245.14
IUPAC Namelithium (3-fluorobenzene-2-id-1-yl) N,N-di(propan-2-yl)carbamate
SMILESCC(C)N(C(=O)Oc1[c-]c(F)ccc1)C(C)C.[Li+]
InChIInChI=1S/C13H17FNO2.Li/c1-9(2)15(10(3)4)13(16)17-12-7-5-6-11(14)8-12;/h5-7,9-10H,1-4H3;/q-1;+1
InChIKeyJKCWYZMCUMEJST-UHFFFAOYSA-N
XLogP0.25
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.22
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of lithium (3-fluorobenzene-2-id-1-yl) N,N-di(propan-2-yl)carbamate?
The IUPAC name of lithium (3-fluorobenzene-2-id-1-yl) N,N-di(propan-2-yl)carbamate (CID 25258912) is lithium (3-fluorobenzene-2-id-1-yl) N,N-di(propan-2-yl)carbamate.
What is the SMILES notation for lithium (3-fluorobenzene-2-id-1-yl) N,N-di(propan-2-yl)carbamate?
The canonical SMILES for lithium (3-fluorobenzene-2-id-1-yl) N,N-di(propan-2-yl)carbamate is CC(C)N(C(=O)Oc1[c-]c(F)ccc1)C(C)C.[Li+].
What is the InChIKey of lithium (3-fluorobenzene-2-id-1-yl) N,N-di(propan-2-yl)carbamate?
The InChIKey is JKCWYZMCUMEJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FNO2.Li/c1-9(2)15(10(3)4)13(16)17-12-7-5-6-11(14)8-12;/h5-7,9-10H,1-4H3;/q-1;+1.
What are the key properties of lithium (3-fluorobenzene-2-id-1-yl) N,N-di(propan-2-yl)carbamate?
lithium (3-fluorobenzene-2-id-1-yl) N,N-di(propan-2-yl)carbamate has a molecular weight of 245.22 g/mol, XLogP of 0.25, 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-di(propan-2-yl)carbamate is sourced from PubChem (CID 25258912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).