(1-chloro-4,4,5,5,6,6,7,7,7-nonafluoroheptan-2-yl) acetate

C9H8ClF9O2 — CID 133065141

IUPAC(1-chloro-4,4,5,5,6,6,7,7,7-nonafluoroheptan-2-yl) acetate
SMILESCC(=O)OC(CCl)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H8ClF9O2/c1-4(20)21-5(3-10)2-6(11,12)7(13,14)8(15,16)9(17,18)19/h5H,2-3H2,1H3
InChIKeyCTIXETCISASXEO-UHFFFAOYSA-N
MW354.60 g/mol
LogP4.02
Rot. Bonds6

About (1-chloro-4,4,5,5,6,6,7,7,7-nonafluoroheptan-2-yl) acetate

(1-chloro-4,4,5,5,6,6,7,7,7-nonafluoroheptan-2-yl) acetate (PubChem CID 133065141) has the molecular formula C9H8ClF9O2 and a molecular weight of 354.60 g/mol. Its IUPAC name is (1-chloro-4,4,5,5,6,6,7,7,7-nonafluoroheptan-2-yl) acetate.

Molecular Properties

Compound Name(1-chloro-4,4,5,5,6,6,7,7,7-nonafluoroheptan-2-yl) acetate
PubChem CID133065141
Molecular FormulaC9H8ClF9O2
Molecular Weight354.60 g/mol
Exact Mass354.01
IUPAC Name(1-chloro-4,4,5,5,6,6,7,7,7-nonafluoroheptan-2-yl) acetate
SMILESCC(=O)OC(CCl)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H8ClF9O2/c1-4(20)21-5(3-10)2-6(11,12)7(13,14)8(15,16)9(17,18)19/h5H,2-3H2,1H3
InChIKeyCTIXETCISASXEO-UHFFFAOYSA-N
XLogP4.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.60
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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1-chlorobutan-2-yl acetate
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[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluoro-2-(2-methylprop-2-enoyloxy)dodecyl] 2-methylprop-2-enoate
CID 139878018
2-(2-acetyloxy-4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)-3,5-diiodobenzoate
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[1-chloro-3-(chloromethoxy)propan-2-yl] acetate
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(1-acetyloxy-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 4-(dimethylamino)butanoate
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(4,4,6,6,7,7,8,8,9,9,10,10,11,11,11-pentadecafluoro-1-morpholin-4-ylundecan-2-yl) acetate
CID 58855508
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl acetate
CID 154385185
methyl 4,4,5,5,6,6,7,7,7-nonafluoro-2-methylheptanoate
CID 155658022
bis(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecyl) (E)-but-2-enedioate
CID 88844372
methyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-2-methyldecanoate
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Frequently Asked Questions

What is the IUPAC name of (1-chloro-4,4,5,5,6,6,7,7,7-nonafluoroheptan-2-yl) acetate?
The IUPAC name of (1-chloro-4,4,5,5,6,6,7,7,7-nonafluoroheptan-2-yl) acetate (CID 133065141) is (1-chloro-4,4,5,5,6,6,7,7,7-nonafluoroheptan-2-yl) acetate.
What is the SMILES notation for (1-chloro-4,4,5,5,6,6,7,7,7-nonafluoroheptan-2-yl) acetate?
The canonical SMILES for (1-chloro-4,4,5,5,6,6,7,7,7-nonafluoroheptan-2-yl) acetate is CC(=O)OC(CCl)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (1-chloro-4,4,5,5,6,6,7,7,7-nonafluoroheptan-2-yl) acetate?
The InChIKey is CTIXETCISASXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClF9O2/c1-4(20)21-5(3-10)2-6(11,12)7(13,14)8(15,16)9(17,18)19/h5H,2-3H2,1H3.
What are the key properties of (1-chloro-4,4,5,5,6,6,7,7,7-nonafluoroheptan-2-yl) acetate?
(1-chloro-4,4,5,5,6,6,7,7,7-nonafluoroheptan-2-yl) acetate has a molecular weight of 354.60 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-chloro-4,4,5,5,6,6,7,7,7-nonafluoroheptan-2-yl) acetate is sourced from PubChem (CID 133065141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).