[(4S)-4-fluorocyclohexa-1,5-dien-1-yl] N-ethylcarbamate

C9H12FNO2 — CID 118242220

IUPAC[(4S)-4-fluorocyclohexa-1,5-dien-1-yl] N-ethylcarbamate
SMILESCCNC(=O)OC1=CC[C@H](F)C=C1
InChIInChI=1S/C9H12FNO2/c1-2-11-9(12)13-8-5-3-7(10)4-6-8/h3,5-7H,2,4H2,1H3,(H,11,12)/t7-/m1/s1
InChIKeyLNIMSMQIEWRLMS-SSDOTTSWSA-N
MW185.20 g/mol
LogP1.91
Rot. Bonds2

About [(4S)-4-fluorocyclohexa-1,5-dien-1-yl] N-ethylcarbamate

[(4S)-4-fluorocyclohexa-1,5-dien-1-yl] N-ethylcarbamate (PubChem CID 118242220) has the molecular formula C9H12FNO2 and a molecular weight of 185.20 g/mol. Its IUPAC name is [(4S)-4-fluorocyclohexa-1,5-dien-1-yl] N-ethylcarbamate.

Molecular Properties

Compound Name[(4S)-4-fluorocyclohexa-1,5-dien-1-yl] N-ethylcarbamate
PubChem CID118242220
Molecular FormulaC9H12FNO2
Molecular Weight185.20 g/mol
Exact Mass185.09
IUPAC Name[(4S)-4-fluorocyclohexa-1,5-dien-1-yl] N-ethylcarbamate
SMILESCCNC(=O)OC1=CC[C@H](F)C=C1
InChIInChI=1S/C9H12FNO2/c1-2-11-9(12)13-8-5-3-7(10)4-6-8/h3,5-7H,2,4H2,1H3,(H,11,12)/t7-/m1/s1
InChIKeyLNIMSMQIEWRLMS-SSDOTTSWSA-N
XLogP1.91
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.20
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(4S)-4-fluorocyclohexa-1,5-dien-1-yl] N-ethylcarbamate?
The IUPAC name of [(4S)-4-fluorocyclohexa-1,5-dien-1-yl] N-ethylcarbamate (CID 118242220) is [(4S)-4-fluorocyclohexa-1,5-dien-1-yl] N-ethylcarbamate.
What is the SMILES notation for [(4S)-4-fluorocyclohexa-1,5-dien-1-yl] N-ethylcarbamate?
The canonical SMILES for [(4S)-4-fluorocyclohexa-1,5-dien-1-yl] N-ethylcarbamate is CCNC(=O)OC1=CC[C@H](F)C=C1.
What is the InChIKey of [(4S)-4-fluorocyclohexa-1,5-dien-1-yl] N-ethylcarbamate?
The InChIKey is LNIMSMQIEWRLMS-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H12FNO2/c1-2-11-9(12)13-8-5-3-7(10)4-6-8/h3,5-7H,2,4H2,1H3,(H,11,12)/t7-/m1/s1.
What are the key properties of [(4S)-4-fluorocyclohexa-1,5-dien-1-yl] N-ethylcarbamate?
[(4S)-4-fluorocyclohexa-1,5-dien-1-yl] N-ethylcarbamate has a molecular weight of 185.20 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-fluorocyclohexa-1,5-dien-1-yl] N-ethylcarbamate is sourced from PubChem (CID 118242220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).