4-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1-phenylpyrazole

C14H14ClF3N2O — CID 103210673

IUPAC4-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1-phenylpyrazole
SMILESFC(F)(F)COCCC(Cl)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C14H14ClF3N2O/c15-13(6-7-21-10-14(16,17)18)11-8-19-20(9-11)12-4-2-1-3-5-12/h1-5,8-9,13H,6-7,10H2
InChIKeyAPOZLYPNYKTGAR-UHFFFAOYSA-N
MW318.73 g/mol
LogP4.12
Rot. Bonds6

About 4-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1-phenylpyrazole

4-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1-phenylpyrazole (PubChem CID 103210673) has the molecular formula C14H14ClF3N2O and a molecular weight of 318.73 g/mol. Its IUPAC name is 4-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1-phenylpyrazole.

Molecular Properties

Compound Name4-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1-phenylpyrazole
PubChem CID103210673
Molecular FormulaC14H14ClF3N2O
Molecular Weight318.73 g/mol
Exact Mass318.07
IUPAC Name4-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1-phenylpyrazole
SMILESFC(F)(F)COCCC(Cl)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C14H14ClF3N2O/c15-13(6-7-21-10-14(16,17)18)11-8-19-20(9-11)12-4-2-1-3-5-12/h1-5,8-9,13H,6-7,10H2
InChIKeyAPOZLYPNYKTGAR-UHFFFAOYSA-N
XLogP4.12
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.73
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1-phenylpyrazol-4-yl)-3-(2,2,2-trifluoroethoxy)propan-1-ol
CID 103210161
4-(1-chloro-3-methylbutyl)-1-phenylpyrazole
CID 61085631
3,3,3-trifluoro-2-(1-phenylpyrazol-4-yl)propan-1-amine
CID 82534378
4-[1-chloro-2-(3-fluorophenyl)ethyl]-1-phenylpyrazole
CID 61086439
2,2,3,3,3-pentafluoro-1-(1-phenylpyrazol-4-yl)propan-1-amine
CID 43248561
(1-phenylpyrazol-4-yl)methanediol
CID 70397428
2-(1-phenylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetic acid
CID 60998462
(Z)-3-fluoro-3-(1-phenylpyrazol-4-yl)prop-1-en-1-ol
CID 174462820
2,2-difluoro-3-hydroxy-3-(1-phenylpyrazol-4-yl)propanoic acid
CID 62398863
1-(1-methylpyrazol-4-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 103147973
2-(1-phenylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 60998789
5-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-2-fluoro-1,3-dimethylbenzene
CID 103211169

Frequently Asked Questions

What is the IUPAC name of 4-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1-phenylpyrazole?
The IUPAC name of 4-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1-phenylpyrazole (CID 103210673) is 4-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1-phenylpyrazole.
What is the SMILES notation for 4-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1-phenylpyrazole?
The canonical SMILES for 4-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1-phenylpyrazole is FC(F)(F)COCCC(Cl)c1cnn(-c2ccccc2)c1.
What is the InChIKey of 4-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1-phenylpyrazole?
The InChIKey is APOZLYPNYKTGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClF3N2O/c15-13(6-7-21-10-14(16,17)18)11-8-19-20(9-11)12-4-2-1-3-5-12/h1-5,8-9,13H,6-7,10H2.
What are the key properties of 4-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1-phenylpyrazole?
4-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1-phenylpyrazole has a molecular weight of 318.73 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1-phenylpyrazole is sourced from PubChem (CID 103210673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).