(1-methylcyclopentyl) 2-iodo-2-(trifluoromethyl)pentanoate

C12H18F3IO2 — CID 162555204

IUPAC(1-methylcyclopentyl) 2-iodo-2-(trifluoromethyl)pentanoate
SMILESCCCC(I)(C(=O)OC1(C)CCCC1)C(F)(F)F
InChIInChI=1S/C12H18F3IO2/c1-3-6-11(16,12(13,14)15)9(17)18-10(2)7-4-5-8-10/h3-8H2,1-2H3
InChIKeyIHOPHSFMIBBXDY-UHFFFAOYSA-N
MW378.17 g/mol
LogP4.40
Rot. Bonds4

About (1-methylcyclopentyl) 2-iodo-2-(trifluoromethyl)pentanoate

(1-methylcyclopentyl) 2-iodo-2-(trifluoromethyl)pentanoate (PubChem CID 162555204) has the molecular formula C12H18F3IO2 and a molecular weight of 378.17 g/mol. Its IUPAC name is (1-methylcyclopentyl) 2-iodo-2-(trifluoromethyl)pentanoate.

Molecular Properties

Compound Name(1-methylcyclopentyl) 2-iodo-2-(trifluoromethyl)pentanoate
PubChem CID162555204
Molecular FormulaC12H18F3IO2
Molecular Weight378.17 g/mol
Exact Mass378.03
IUPAC Name(1-methylcyclopentyl) 2-iodo-2-(trifluoromethyl)pentanoate
SMILESCCCC(I)(C(=O)OC1(C)CCCC1)C(F)(F)F
InChIInChI=1S/C12H18F3IO2/c1-3-6-11(16,12(13,14)15)9(17)18-10(2)7-4-5-8-10/h3-8H2,1-2H3
InChIKeyIHOPHSFMIBBXDY-UHFFFAOYSA-N
XLogP4.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.17
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1-methylcyclohexyl) 2,3,3-trimethyl-2-(trifluoromethyl)butanoate
CID 154539206
1-O-cyclopentyl 4-O-(1-methylcyclopentyl) 2,2,3,3-tetrafluorobutanedioate
CID 58372419
bis(1-methylcyclohexyl) oxalate
CID 154101354
[2-(1-methylcyclopentyl)oxy-2-oxoethyl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate
CID 130305178
(1-methylcyclopentyl) 2-ethyl-2,4,4-trimethylpentanoate
CID 144560389
(1-methylcyclohexyl) 2-methyl-2-(sulfanylmethyl)butanoate
CID 174355146
2,2-difluoro-5-(1-methylcyclopentyl)oxy-5-oxopentanoate
CID 155650708
ethane;(1-methylcyclopentyl) 2,2,4,4-tetramethylpentanoate
CID 144560123
(1-methylcyclohexyl) acetate;propane
CID 143035856
(1-methylcyclopentyl) 2,2,4-trimethylpentanoate
CID 148692117
tris(1-methylcyclohexyl) 2-hydroxypropane-1,2,3-tricarboxylate
CID 154107750
(1-methylcyclohexyl) 2-(trifluoromethoxymethyl)prop-2-enoate
CID 23572097

Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopentyl) 2-iodo-2-(trifluoromethyl)pentanoate?
The IUPAC name of (1-methylcyclopentyl) 2-iodo-2-(trifluoromethyl)pentanoate (CID 162555204) is (1-methylcyclopentyl) 2-iodo-2-(trifluoromethyl)pentanoate.
What is the SMILES notation for (1-methylcyclopentyl) 2-iodo-2-(trifluoromethyl)pentanoate?
The canonical SMILES for (1-methylcyclopentyl) 2-iodo-2-(trifluoromethyl)pentanoate is CCCC(I)(C(=O)OC1(C)CCCC1)C(F)(F)F.
What is the InChIKey of (1-methylcyclopentyl) 2-iodo-2-(trifluoromethyl)pentanoate?
The InChIKey is IHOPHSFMIBBXDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3IO2/c1-3-6-11(16,12(13,14)15)9(17)18-10(2)7-4-5-8-10/h3-8H2,1-2H3.
What are the key properties of (1-methylcyclopentyl) 2-iodo-2-(trifluoromethyl)pentanoate?
(1-methylcyclopentyl) 2-iodo-2-(trifluoromethyl)pentanoate has a molecular weight of 378.17 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclopentyl) 2-iodo-2-(trifluoromethyl)pentanoate is sourced from PubChem (CID 162555204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).