1-chloro-2-(2,4-dichlorophenyl)-5-(2,2,2-trifluoroethoxy)pent-3-yn-2-ol

C13H10Cl3F3O2 — CID 150715278

IUPAC1-chloro-2-(2,4-dichlorophenyl)-5-(2,2,2-trifluoroethoxy)pent-3-yn-2-ol
SMILESOC(C#CCOCC(F)(F)F)(CCl)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H10Cl3F3O2/c14-7-12(20,4-1-5-21-8-13(17,18)19)10-3-2-9(15)6-11(10)16/h2-3,6,20H,5,7-8H2
InChIKeyJOSYUGLWMDORSH-UHFFFAOYSA-N
MW361.57 g/mol
LogP4.00
Rot. Bonds4

About 1-chloro-2-(2,4-dichlorophenyl)-5-(2,2,2-trifluoroethoxy)pent-3-yn-2-ol

1-chloro-2-(2,4-dichlorophenyl)-5-(2,2,2-trifluoroethoxy)pent-3-yn-2-ol (PubChem CID 150715278) has the molecular formula C13H10Cl3F3O2 and a molecular weight of 361.57 g/mol. Its IUPAC name is 1-chloro-2-(2,4-dichlorophenyl)-5-(2,2,2-trifluoroethoxy)pent-3-yn-2-ol.

Molecular Properties

Compound Name1-chloro-2-(2,4-dichlorophenyl)-5-(2,2,2-trifluoroethoxy)pent-3-yn-2-ol
PubChem CID150715278
Molecular FormulaC13H10Cl3F3O2
Molecular Weight361.57 g/mol
Exact Mass359.97
IUPAC Name1-chloro-2-(2,4-dichlorophenyl)-5-(2,2,2-trifluoroethoxy)pent-3-yn-2-ol
SMILESOC(C#CCOCC(F)(F)F)(CCl)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H10Cl3F3O2/c14-7-12(20,4-1-5-21-8-13(17,18)19)10-3-2-9(15)6-11(10)16/h2-3,6,20H,5,7-8H2
InChIKeyJOSYUGLWMDORSH-UHFFFAOYSA-N
XLogP4.00
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.57
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-4-(2,4-dichlorophenyl)pent-2-yne-1,4-diol
CID 71338635
1,4,5-trichloro-2-(2,4-dichlorophenyl)pentan-2-ol
CID 19763618
CID 69435849
CID 69435849
1-chloro-2-(2,4-dichlorophenyl)pent-4-yn-2-ol
CID 13259983
2-(2,4-dichlorophenyl)-1,1,1-trifluorobutan-2-ol
CID 83957607
1-chloro-2-(2,4-dichlorophenyl)penta-3,4-dien-2-ol
CID 121222745
1-[1-bromo-2-(2,2,2-trifluoroethoxy)ethyl]-2,4-dichlorobenzene
CID 103211043
2-(2,4-dichlorophenyl)propan-2-ol
CID 67803482
N-[(2,4-dichlorophenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
CID 55032016
1-chloro-2-(2,4-dichlorophenyl)-3-trimethylsilylpropan-2-ol
CID 19086773
(2S)-2-(2,4-dichlorophenyl)-2-fluoropropanenitrile
CID 124567272
2,4-dichloro-N-(2,2,2-trifluoroethoxy)benzamide
CID 81340977

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(2,4-dichlorophenyl)-5-(2,2,2-trifluoroethoxy)pent-3-yn-2-ol?
The IUPAC name of 1-chloro-2-(2,4-dichlorophenyl)-5-(2,2,2-trifluoroethoxy)pent-3-yn-2-ol (CID 150715278) is 1-chloro-2-(2,4-dichlorophenyl)-5-(2,2,2-trifluoroethoxy)pent-3-yn-2-ol.
What is the SMILES notation for 1-chloro-2-(2,4-dichlorophenyl)-5-(2,2,2-trifluoroethoxy)pent-3-yn-2-ol?
The canonical SMILES for 1-chloro-2-(2,4-dichlorophenyl)-5-(2,2,2-trifluoroethoxy)pent-3-yn-2-ol is OC(C#CCOCC(F)(F)F)(CCl)c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-chloro-2-(2,4-dichlorophenyl)-5-(2,2,2-trifluoroethoxy)pent-3-yn-2-ol?
The InChIKey is JOSYUGLWMDORSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl3F3O2/c14-7-12(20,4-1-5-21-8-13(17,18)19)10-3-2-9(15)6-11(10)16/h2-3,6,20H,5,7-8H2.
What are the key properties of 1-chloro-2-(2,4-dichlorophenyl)-5-(2,2,2-trifluoroethoxy)pent-3-yn-2-ol?
1-chloro-2-(2,4-dichlorophenyl)-5-(2,2,2-trifluoroethoxy)pent-3-yn-2-ol has a molecular weight of 361.57 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(2,4-dichlorophenyl)-5-(2,2,2-trifluoroethoxy)pent-3-yn-2-ol is sourced from PubChem (CID 150715278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).