methyl 6-iodophosphanyloxy-2-[3-(trifluoromethyl)phenyl]hexanoate

C14H17F3IO3P — CID 139503955

IUPACmethyl 6-iodophosphanyloxy-2-[3-(trifluoromethyl)phenyl]hexanoate
SMILESCOC(=O)C(CCCCOPI)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H17F3IO3P/c1-20-13(19)12(7-2-3-8-21-22-18)10-5-4-6-11(9-10)14(15,16)17/h4-6,9,12,22H,2-3,7-8H2,1H3
InChIKeyHFHRYPPXZMIMSF-UHFFFAOYSA-N
MW448.16 g/mol
LogP5.09
Rot. Bonds8

About methyl 6-iodophosphanyloxy-2-[3-(trifluoromethyl)phenyl]hexanoate

methyl 6-iodophosphanyloxy-2-[3-(trifluoromethyl)phenyl]hexanoate (PubChem CID 139503955) has the molecular formula C14H17F3IO3P and a molecular weight of 448.16 g/mol. Its IUPAC name is methyl 6-iodophosphanyloxy-2-[3-(trifluoromethyl)phenyl]hexanoate.

Molecular Properties

Compound Namemethyl 6-iodophosphanyloxy-2-[3-(trifluoromethyl)phenyl]hexanoate
PubChem CID139503955
Molecular FormulaC14H17F3IO3P
Molecular Weight448.16 g/mol
Exact Mass447.99
IUPAC Namemethyl 6-iodophosphanyloxy-2-[3-(trifluoromethyl)phenyl]hexanoate
SMILESCOC(=O)C(CCCCOPI)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H17F3IO3P/c1-20-13(19)12(7-2-3-8-21-22-18)10-5-4-6-11(9-10)14(15,16)17/h4-6,9,12,22H,2-3,7-8H2,1H3
InChIKeyHFHRYPPXZMIMSF-UHFFFAOYSA-N
XLogP5.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.16
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(cyclobutylamino)-2-[3-(trifluoromethyl)phenyl]propanoate
CID 117243206
methyl (2S)-2-diethoxyphosphoryl-2-[3-(trifluoromethyl)phenyl]acetate
CID 124633723
methyl (3R)-3-amino-3-[3-(trifluoromethyl)phenyl]propanoate
CID 29059445
methyl 2-phenylheptanoate
CID 143443478
methyl 2-[3-(2-methylpropyl)phenyl]hexanoate
CID 116545509
methyl 6-amino-2-[3-(methoxyamino)phenyl]hexanoate
CID 175638528
(1R)-1-[3-(trifluoromethyl)phenyl]hexan-1-amine;hydrochloride
CID 171206800
methyl 2-(3-iodophenyl)-6,6-dimethyl-7-oxoheptanoate
CID 174253201
1-heptan-2-yl-3-[1-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 175464376
methyl 2-(3-ethylphenyl)pentanoate
CID 142878372
1-[3-(trifluoromethyl)phenyl]nonylhydrazine
CID 105193857
(3S)-3-amino-N-(2-methoxyethyl)-3-[3-(trifluoromethyl)phenyl]propanamide;methane
CID 160866666

Frequently Asked Questions

What is the IUPAC name of methyl 6-iodophosphanyloxy-2-[3-(trifluoromethyl)phenyl]hexanoate?
The IUPAC name of methyl 6-iodophosphanyloxy-2-[3-(trifluoromethyl)phenyl]hexanoate (CID 139503955) is methyl 6-iodophosphanyloxy-2-[3-(trifluoromethyl)phenyl]hexanoate.
What is the SMILES notation for methyl 6-iodophosphanyloxy-2-[3-(trifluoromethyl)phenyl]hexanoate?
The canonical SMILES for methyl 6-iodophosphanyloxy-2-[3-(trifluoromethyl)phenyl]hexanoate is COC(=O)C(CCCCOPI)c1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl 6-iodophosphanyloxy-2-[3-(trifluoromethyl)phenyl]hexanoate?
The InChIKey is HFHRYPPXZMIMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3IO3P/c1-20-13(19)12(7-2-3-8-21-22-18)10-5-4-6-11(9-10)14(15,16)17/h4-6,9,12,22H,2-3,7-8H2,1H3.
What are the key properties of methyl 6-iodophosphanyloxy-2-[3-(trifluoromethyl)phenyl]hexanoate?
methyl 6-iodophosphanyloxy-2-[3-(trifluoromethyl)phenyl]hexanoate has a molecular weight of 448.16 g/mol, XLogP of 5.09, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-iodophosphanyloxy-2-[3-(trifluoromethyl)phenyl]hexanoate is sourced from PubChem (CID 139503955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).