(9,9,9-trifluoro-2-iodononyl) acetate

C11H18F3IO2 — CID 150990057

IUPAC(9,9,9-trifluoro-2-iodononyl) acetate
SMILESCC(=O)OCC(I)CCCCCCC(F)(F)F
InChIInChI=1S/C11H18F3IO2/c1-9(16)17-8-10(15)6-4-2-3-5-7-11(12,13)14/h10H,2-8H2,1H3
InChIKeyLRXVANIAELMKDD-UHFFFAOYSA-N
MW366.16 g/mol
LogP4.26
Rot. Bonds8

About (9,9,9-trifluoro-2-iodononyl) acetate

(9,9,9-trifluoro-2-iodononyl) acetate (PubChem CID 150990057) has the molecular formula C11H18F3IO2 and a molecular weight of 366.16 g/mol. Its IUPAC name is (9,9,9-trifluoro-2-iodononyl) acetate.

Molecular Properties

Compound Name(9,9,9-trifluoro-2-iodononyl) acetate
PubChem CID150990057
Molecular FormulaC11H18F3IO2
Molecular Weight366.16 g/mol
Exact Mass366.03
IUPAC Name(9,9,9-trifluoro-2-iodononyl) acetate
SMILESCC(=O)OCC(I)CCCCCCC(F)(F)F
InChIInChI=1S/C11H18F3IO2/c1-9(16)17-8-10(15)6-4-2-3-5-7-11(12,13)14/h10H,2-8H2,1H3
InChIKeyLRXVANIAELMKDD-UHFFFAOYSA-N
XLogP4.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.16
LogP ≤ 54.26
H-Bond Donors ≤ 50
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': 'iodine', 'substructure': 'N/A'}

Analyze (9,9,9-trifluoro-2-iodononyl) acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-iodopentyl acetate;6,6,6-trifluorohexyl acetate
CID 87708077
2-(7,7,7-trifluoroheptylsulfanyl)ethyl acetate
CID 174721857
1,10,10,10-tetrafluorodecyl 2-methylprop-2-enoate
CID 141212931
acetic acid;1,1,2,2,3,10,10,10-octafluoro-N,N-dimethyldecan-1-amine
CID 174473146
1,7,7,7-tetrafluoroheptane-1-sulfonic acid
CID 141491980
bis(6,6,6-trifluorohexyl) carbonate
CID 175170485
8,8,8-trifluoro-2-propyloctanoic acid
CID 15512431
methyl (2R)-2-amino-6,6,6-trifluorohexanoate
CID 122585346
1,1,1,7,7,9,9,15,15,15-decafluoro-6,10-dimethylpentadecan-8-one
CID 175415315
ethyl acetate;2-methyl-4-[4-(10,10,10-trifluorodecyl)phenyl]butanamide
CID 161362380
(2-chloro-3-oxobutyl) acetate
CID 45120062
2-butyltridecyl acetate
CID 163783668

Frequently Asked Questions

What is the IUPAC name of (9,9,9-trifluoro-2-iodononyl) acetate?
The IUPAC name of (9,9,9-trifluoro-2-iodononyl) acetate (CID 150990057) is (9,9,9-trifluoro-2-iodononyl) acetate.
What is the SMILES notation for (9,9,9-trifluoro-2-iodononyl) acetate?
The canonical SMILES for (9,9,9-trifluoro-2-iodononyl) acetate is CC(=O)OCC(I)CCCCCCC(F)(F)F.
What is the InChIKey of (9,9,9-trifluoro-2-iodononyl) acetate?
The InChIKey is LRXVANIAELMKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3IO2/c1-9(16)17-8-10(15)6-4-2-3-5-7-11(12,13)14/h10H,2-8H2,1H3.
What are the key properties of (9,9,9-trifluoro-2-iodononyl) acetate?
(9,9,9-trifluoro-2-iodononyl) acetate has a molecular weight of 366.16 g/mol, XLogP of 4.26, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9,9,9-trifluoro-2-iodononyl) acetate is sourced from PubChem (CID 150990057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).