(4-fluorocyclohexa-1,3-dien-1-yl) N-butylcarbamate

C11H16FNO2 — CID 90125093

IUPAC(4-fluorocyclohexa-1,3-dien-1-yl) N-butylcarbamate
SMILESCCCCNC(=O)OC1=CC=C(F)CC1
InChIInChI=1S/C11H16FNO2/c1-2-3-8-13-11(14)15-10-6-4-9(12)5-7-10/h4,6H,2-3,5,7-8H2,1H3,(H,13,14)
InChIKeyWKAUIPDXESNTMT-UHFFFAOYSA-N
MW213.25 g/mol
LogP3.04
Rot. Bonds4

About (4-fluorocyclohexa-1,3-dien-1-yl) N-butylcarbamate

(4-fluorocyclohexa-1,3-dien-1-yl) N-butylcarbamate (PubChem CID 90125093) has the molecular formula C11H16FNO2 and a molecular weight of 213.25 g/mol. Its IUPAC name is (4-fluorocyclohexa-1,3-dien-1-yl) N-butylcarbamate.

Molecular Properties

Compound Name(4-fluorocyclohexa-1,3-dien-1-yl) N-butylcarbamate
PubChem CID90125093
Molecular FormulaC11H16FNO2
Molecular Weight213.25 g/mol
Exact Mass213.12
IUPAC Name(4-fluorocyclohexa-1,3-dien-1-yl) N-butylcarbamate
SMILESCCCCNC(=O)OC1=CC=C(F)CC1
InChIInChI=1S/C11H16FNO2/c1-2-3-8-13-11(14)15-10-6-4-9(12)5-7-10/h4,6H,2-3,5,7-8H2,1H3,(H,13,14)
InChIKeyWKAUIPDXESNTMT-UHFFFAOYSA-N
XLogP3.04
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.25
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-fluorocyclohexa-1,3-dien-1-yl) N-butylcarbamate?
The IUPAC name of (4-fluorocyclohexa-1,3-dien-1-yl) N-butylcarbamate (CID 90125093) is (4-fluorocyclohexa-1,3-dien-1-yl) N-butylcarbamate.
What is the SMILES notation for (4-fluorocyclohexa-1,3-dien-1-yl) N-butylcarbamate?
The canonical SMILES for (4-fluorocyclohexa-1,3-dien-1-yl) N-butylcarbamate is CCCCNC(=O)OC1=CC=C(F)CC1.
What is the InChIKey of (4-fluorocyclohexa-1,3-dien-1-yl) N-butylcarbamate?
The InChIKey is WKAUIPDXESNTMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FNO2/c1-2-3-8-13-11(14)15-10-6-4-9(12)5-7-10/h4,6H,2-3,5,7-8H2,1H3,(H,13,14).
What are the key properties of (4-fluorocyclohexa-1,3-dien-1-yl) N-butylcarbamate?
(4-fluorocyclohexa-1,3-dien-1-yl) N-butylcarbamate has a molecular weight of 213.25 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorocyclohexa-1,3-dien-1-yl) N-butylcarbamate is sourced from PubChem (CID 90125093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).