2-[2-[1-(2-fluoroethyl)triazol-4-yl]ethyl]pentanal

C11H18FN3O — CID 135207799

IUPAC2-[2-[1-(2-fluoroethyl)triazol-4-yl]ethyl]pentanal
SMILESCCCC(C=O)CCc1cn(CCF)nn1
InChIInChI=1S/C11H18FN3O/c1-2-3-10(9-16)4-5-11-8-15(7-6-12)14-13-11/h8-10H,2-7H2,1H3
InChIKeyCARFDDRICUNWNW-UHFFFAOYSA-N
MW227.28 g/mol
LogP1.80
Rot. Bonds8

About 2-[2-[1-(2-fluoroethyl)triazol-4-yl]ethyl]pentanal

2-[2-[1-(2-fluoroethyl)triazol-4-yl]ethyl]pentanal (PubChem CID 135207799) has the molecular formula C11H18FN3O and a molecular weight of 227.28 g/mol. Its IUPAC name is 2-[2-[1-(2-fluoroethyl)triazol-4-yl]ethyl]pentanal.

Molecular Properties

Compound Name2-[2-[1-(2-fluoroethyl)triazol-4-yl]ethyl]pentanal
PubChem CID135207799
Molecular FormulaC11H18FN3O
Molecular Weight227.28 g/mol
Exact Mass227.14
IUPAC Name2-[2-[1-(2-fluoroethyl)triazol-4-yl]ethyl]pentanal
SMILESCCCC(C=O)CCc1cn(CCF)nn1
InChIInChI=1S/C11H18FN3O/c1-2-3-10(9-16)4-5-11-8-15(7-6-12)14-13-11/h8-10H,2-7H2,1H3
InChIKeyCARFDDRICUNWNW-UHFFFAOYSA-N
XLogP1.80
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Ethyl-5-[5-(1,1,2,2,2-pentafluoroethyl)triazol-1-yl]pentanal
CID 87814774
3-[1-(2-Fluoroethyl)triazol-4-yl]propanal
CID 118200400
6-[1-(2-Fluoroethyl)triazol-4-yl]-2-methylhexan-3-one
CID 130377301
5-[1-(2-Fluoroethyl)triazol-4-yl]pentan-2-one
CID 130383481
1-[1-(2-Fluoroethyl)triazol-4-yl]-5-methyloctan-4-one
CID 130383484
1-[1-(2-Fluoroethyl)triazol-4-yl]-5-propyloctan-4-one
CID 130383603
1-[4-(2-Fluoroethyl)triazol-1-yl]-5-propyloctan-4-one
CID 130383610
6-[3-(2-Fluoroethyl)triazol-4-yl]-2-methylhexan-3-one
CID 135207797
1-[3-(2-Fluoroethyl)triazol-4-yl]-5-methylheptan-4-one
CID 135210488
1-[1-(2-Fluoroethyl)triazol-4-yl]-5-methylheptan-4-one
CID 135210525
5-[3-(2-Fluoroethyl)triazol-4-yl]pentan-2-one
CID 155274991
3-[2-[1-(Azidomethyl)triazol-4-yl]ethyl]octan-2-one
CID 58003207

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(2-fluoroethyl)triazol-4-yl]ethyl]pentanal?
The IUPAC name of 2-[2-[1-(2-fluoroethyl)triazol-4-yl]ethyl]pentanal (CID 135207799) is 2-[2-[1-(2-fluoroethyl)triazol-4-yl]ethyl]pentanal.
What is the SMILES notation for 2-[2-[1-(2-fluoroethyl)triazol-4-yl]ethyl]pentanal?
The canonical SMILES for 2-[2-[1-(2-fluoroethyl)triazol-4-yl]ethyl]pentanal is CCCC(C=O)CCc1cn(CCF)nn1.
What is the InChIKey of 2-[2-[1-(2-fluoroethyl)triazol-4-yl]ethyl]pentanal?
The InChIKey is CARFDDRICUNWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18FN3O/c1-2-3-10(9-16)4-5-11-8-15(7-6-12)14-13-11/h8-10H,2-7H2,1H3.
What are the key properties of 2-[2-[1-(2-fluoroethyl)triazol-4-yl]ethyl]pentanal?
2-[2-[1-(2-fluoroethyl)triazol-4-yl]ethyl]pentanal has a molecular weight of 227.28 g/mol, XLogP of 1.80, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(2-fluoroethyl)triazol-4-yl]ethyl]pentanal is sourced from PubChem (CID 135207799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).