4-fluoro-5-(1,1,2,2,2-pentachloroethyl)-1-propan-2-yltriazole

C7H7Cl5FN3 — CID 87804931

IUPAC4-fluoro-5-(1,1,2,2,2-pentachloroethyl)-1-propan-2-yltriazole
SMILESCC(C)n1nnc(F)c1C(Cl)(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C7H7Cl5FN3/c1-3(2)16-4(5(13)14-15-16)6(8,9)7(10,11)12/h3H,1-2H3
InChIKeyXUUBIORUUGKVTC-UHFFFAOYSA-N
MW329.42 g/mol
LogP4.00
Rot. Bonds2

About 4-fluoro-5-(1,1,2,2,2-pentachloroethyl)-1-propan-2-yltriazole

4-fluoro-5-(1,1,2,2,2-pentachloroethyl)-1-propan-2-yltriazole (PubChem CID 87804931) has the molecular formula C7H7Cl5FN3 and a molecular weight of 329.42 g/mol. Its IUPAC name is 4-fluoro-5-(1,1,2,2,2-pentachloroethyl)-1-propan-2-yltriazole.

Molecular Properties

Compound Name4-fluoro-5-(1,1,2,2,2-pentachloroethyl)-1-propan-2-yltriazole
PubChem CID87804931
Molecular FormulaC7H7Cl5FN3
Molecular Weight329.42 g/mol
Exact Mass326.91
IUPAC Name4-fluoro-5-(1,1,2,2,2-pentachloroethyl)-1-propan-2-yltriazole
SMILESCC(C)n1nnc(F)c1C(Cl)(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C7H7Cl5FN3/c1-3(2)16-4(5(13)14-15-16)6(8,9)7(10,11)12/h3H,1-2H3
InChIKeyXUUBIORUUGKVTC-UHFFFAOYSA-N
XLogP4.00
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2,2-dimethylpropyl)-5-(1,1,2,2,2-pentachloroethyl)-1-propan-2-yltriazole
CID 69382460
1-propan-2-yl-4-(trichloromethyl)-5-(trifluoromethyl)triazole
CID 87803967
5-(2,2-dimethylpropyl)-4-(1,1,2,2,2-pentachloroethyl)-1-propan-2-yltriazole
CID 69388078
1-propan-2-yl-5-(trifluoromethyl)triazole-4-carbaldehyde
CID 82206998
4-(2-methylpropyl)-1-propan-2-yl-5-(trichloromethyl)triazole
CID 69381994
4,5-bis(1,1,2,2,2-pentafluoroethyl)-1-propan-2-yltriazole
CID 87803610
4-(1,1,2,2,2-pentafluoroethyl)-1-propan-2-yl-5-(trifluoromethyl)triazole
CID 87805837
4-ethyl-5-(1,1,2,2,2-pentafluoroethyl)-1-propan-2-yltriazole
CID 87804619
5,6-dichloro-1-propan-2-ylbenzotriazole
CID 178059021
(5-tert-butyl-1-propan-2-yltriazol-4-yl)methanol
CID 82206812
1-ethyl-5-fluoro-4-(1,1,2,2,2-pentachloroethyl)triazole
CID 87804221
1-methyl-5-(1,1,2,2,2-pentachloroethyl)triazole-4-carbonitrile
CID 69383082

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-(1,1,2,2,2-pentachloroethyl)-1-propan-2-yltriazole?
The IUPAC name of 4-fluoro-5-(1,1,2,2,2-pentachloroethyl)-1-propan-2-yltriazole (CID 87804931) is 4-fluoro-5-(1,1,2,2,2-pentachloroethyl)-1-propan-2-yltriazole.
What is the SMILES notation for 4-fluoro-5-(1,1,2,2,2-pentachloroethyl)-1-propan-2-yltriazole?
The canonical SMILES for 4-fluoro-5-(1,1,2,2,2-pentachloroethyl)-1-propan-2-yltriazole is CC(C)n1nnc(F)c1C(Cl)(Cl)C(Cl)(Cl)Cl.
What is the InChIKey of 4-fluoro-5-(1,1,2,2,2-pentachloroethyl)-1-propan-2-yltriazole?
The InChIKey is XUUBIORUUGKVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7Cl5FN3/c1-3(2)16-4(5(13)14-15-16)6(8,9)7(10,11)12/h3H,1-2H3.
What are the key properties of 4-fluoro-5-(1,1,2,2,2-pentachloroethyl)-1-propan-2-yltriazole?
4-fluoro-5-(1,1,2,2,2-pentachloroethyl)-1-propan-2-yltriazole has a molecular weight of 329.42 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-(1,1,2,2,2-pentachloroethyl)-1-propan-2-yltriazole is sourced from PubChem (CID 87804931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).