4-(3-fluoropropoxymethyl)-1-propan-2-yltriazole

C9H16FN3O — CID 171649243

IUPAC4-(3-fluoropropoxymethyl)-1-propan-2-yltriazole
SMILESCC(C)n1cc(COCCCF)nn1
InChIInChI=1S/C9H16FN3O/c1-8(2)13-6-9(11-12-13)7-14-5-3-4-10/h6,8H,3-5,7H2,1-2H3
InChIKeyXSVLXTNQUNALFX-UHFFFAOYSA-N
MW201.24 g/mol
LogP1.74
Rot. Bonds6

About 4-(3-fluoropropoxymethyl)-1-propan-2-yltriazole

4-(3-fluoropropoxymethyl)-1-propan-2-yltriazole (PubChem CID 171649243) has the molecular formula C9H16FN3O and a molecular weight of 201.24 g/mol. Its IUPAC name is 4-(3-fluoropropoxymethyl)-1-propan-2-yltriazole.

Molecular Properties

Compound Name4-(3-fluoropropoxymethyl)-1-propan-2-yltriazole
PubChem CID171649243
Molecular FormulaC9H16FN3O
Molecular Weight201.24 g/mol
Exact Mass201.13
IUPAC Name4-(3-fluoropropoxymethyl)-1-propan-2-yltriazole
SMILESCC(C)n1cc(COCCCF)nn1
InChIInChI=1S/C9H16FN3O/c1-8(2)13-6-9(11-12-13)7-14-5-3-4-10/h6,8H,3-5,7H2,1-2H3
InChIKeyXSVLXTNQUNALFX-UHFFFAOYSA-N
XLogP1.74
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.24
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-[(1-propan-2-yltriazol-4-yl)methoxy]ethoxy]ethyl]propan-2-amine
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CID 170124166
1-propan-2-yl-4-[2-[(1-propan-2-yltriazol-4-yl)methoxy]propan-2-yloxymethyl]triazole
CID 134361230
4-(2-(18F)fluoroethoxymethyl)-1-methyltriazole
CID 87414714
2-[(1-tert-butyltriazol-4-yl)methoxy]-4,6-bis[(1-propan-2-yltriazol-4-yl)methoxy]-1,3,5-triazine
CID 140937815
3-methyl-1-(1-propan-2-yltriazol-4-yl)butan-2-one
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4-(2-ethoxyethoxy)-1-[(1-propan-2-yltriazol-4-yl)methyl]piperidine
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10-(1-propan-2-yltriazol-4-yl)decan-2-one
CID 171604521
5-[(1-propan-2-yltriazol-4-yl)methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazolidine-2,4-dione
CID 129004218
ethane;4-(2-methoxyethoxy)-1-[(1-propan-2-yltriazol-4-yl)methyl]piperidine
CID 154684411
N-propan-2-yl-3-[(1-propan-2-ylpyrazol-3-yl)methoxy]propan-1-amine
CID 64771673
2-[5-(1-propan-2-yltriazol-4-yl)pentyl]propanedioic acid
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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoropropoxymethyl)-1-propan-2-yltriazole?
The IUPAC name of 4-(3-fluoropropoxymethyl)-1-propan-2-yltriazole (CID 171649243) is 4-(3-fluoropropoxymethyl)-1-propan-2-yltriazole.
What is the SMILES notation for 4-(3-fluoropropoxymethyl)-1-propan-2-yltriazole?
The canonical SMILES for 4-(3-fluoropropoxymethyl)-1-propan-2-yltriazole is CC(C)n1cc(COCCCF)nn1.
What is the InChIKey of 4-(3-fluoropropoxymethyl)-1-propan-2-yltriazole?
The InChIKey is XSVLXTNQUNALFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16FN3O/c1-8(2)13-6-9(11-12-13)7-14-5-3-4-10/h6,8H,3-5,7H2,1-2H3.
What are the key properties of 4-(3-fluoropropoxymethyl)-1-propan-2-yltriazole?
4-(3-fluoropropoxymethyl)-1-propan-2-yltriazole has a molecular weight of 201.24 g/mol, XLogP of 1.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoropropoxymethyl)-1-propan-2-yltriazole is sourced from PubChem (CID 171649243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).