1-(6-fluorocyclohexa-1,5-dien-1-yl)-5-propan-2-yltriazole

C11H14FN3 — CID 70850326

IUPAC1-(6-fluorocyclohexa-1,5-dien-1-yl)-5-propan-2-yltriazole
SMILESCC(C)c1cnnn1C1=CCCC=C1F
InChIInChI=1S/C11H14FN3/c1-8(2)11-7-13-14-15(11)10-6-4-3-5-9(10)12/h5-8H,3-4H2,1-2H3
InChIKeyQXNSNDMQOQDQRK-UHFFFAOYSA-N
MW207.25 g/mol
LogP2.89
Rot. Bonds2

About 1-(6-fluorocyclohexa-1,5-dien-1-yl)-5-propan-2-yltriazole

1-(6-fluorocyclohexa-1,5-dien-1-yl)-5-propan-2-yltriazole (PubChem CID 70850326) has the molecular formula C11H14FN3 and a molecular weight of 207.25 g/mol. Its IUPAC name is 1-(6-fluorocyclohexa-1,5-dien-1-yl)-5-propan-2-yltriazole.

Molecular Properties

Compound Name1-(6-fluorocyclohexa-1,5-dien-1-yl)-5-propan-2-yltriazole
PubChem CID70850326
Molecular FormulaC11H14FN3
Molecular Weight207.25 g/mol
Exact Mass207.12
IUPAC Name1-(6-fluorocyclohexa-1,5-dien-1-yl)-5-propan-2-yltriazole
SMILESCC(C)c1cnnn1C1=CCCC=C1F
InChIInChI=1S/C11H14FN3/c1-8(2)11-7-13-14-15(11)10-6-4-3-5-9(10)12/h5-8H,3-4H2,1-2H3
InChIKeyQXNSNDMQOQDQRK-UHFFFAOYSA-N
XLogP2.89
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(E)-but-2-enyl]-1-(1,1-difluoroethyl)triazole
CID 57967221
5-Tert-butyl-1-(6-fluorocyclohexa-1,5-dien-1-yl)triazole
CID 59485476
4-Fluoro-1-(5-methyltriazol-1-yl)cyclohexa-2,4-diene-1-carbonitrile
CID 68516476
4-(5-Fluorocyclohexa-2,4-dien-1-yl)-1-methyltriazole
CID 132094421
1-[(5-Chlorocyclohexa-2,4-dien-1-yl)methyl]-4-(2-fluoroethyl)triazole
CID 146245888
1-Tert-butyl-4-(5-fluorocyclohexa-1,5-dien-1-yl)triazole
CID 155426530
1-(3,3-Difluoropropyl)-5-propan-2-yltriazole
CID 166499989
1-(2-Fluoroethyl)-5-propan-2-yltriazole
CID 166500465
1-(3-Fluoropropyl)-5-propan-2-yltriazole
CID 166500511
5-Propan-2-yl-1-(3,3,3-trifluoropropyl)triazole
CID 166500737
5-(1-Fluoroethyl)-1-(2-methylpropyl)triazole
CID 170396244
1-(Cyclohexa-1,5-dien-1-ylmethyl)-4-ethyltriazole
CID 117893426

Frequently Asked Questions

What is the IUPAC name of 1-(6-fluorocyclohexa-1,5-dien-1-yl)-5-propan-2-yltriazole?
The IUPAC name of 1-(6-fluorocyclohexa-1,5-dien-1-yl)-5-propan-2-yltriazole (CID 70850326) is 1-(6-fluorocyclohexa-1,5-dien-1-yl)-5-propan-2-yltriazole.
What is the SMILES notation for 1-(6-fluorocyclohexa-1,5-dien-1-yl)-5-propan-2-yltriazole?
The canonical SMILES for 1-(6-fluorocyclohexa-1,5-dien-1-yl)-5-propan-2-yltriazole is CC(C)c1cnnn1C1=CCCC=C1F.
What is the InChIKey of 1-(6-fluorocyclohexa-1,5-dien-1-yl)-5-propan-2-yltriazole?
The InChIKey is QXNSNDMQOQDQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FN3/c1-8(2)11-7-13-14-15(11)10-6-4-3-5-9(10)12/h5-8H,3-4H2,1-2H3.
What are the key properties of 1-(6-fluorocyclohexa-1,5-dien-1-yl)-5-propan-2-yltriazole?
1-(6-fluorocyclohexa-1,5-dien-1-yl)-5-propan-2-yltriazole has a molecular weight of 207.25 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-fluorocyclohexa-1,5-dien-1-yl)-5-propan-2-yltriazole is sourced from PubChem (CID 70850326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).