12,12,12-trifluorododecanoyl chloride

C12H20ClF3O — CID 19105159

IUPAC12,12,12-trifluorododecanoyl chloride
SMILESO=C(Cl)CCCCCCCCCCC(F)(F)F
InChIInChI=1S/C12H20ClF3O/c13-11(17)9-7-5-3-1-2-4-6-8-10-12(14,15)16/h1-10H2
InChIKeySHDTYCZOVALEQQ-UHFFFAOYSA-N
MW272.74 g/mol
LogP5.22
Rot. Bonds10

About 12,12,12-trifluorododecanoyl chloride

12,12,12-trifluorododecanoyl chloride (PubChem CID 19105159) has the molecular formula C12H20ClF3O and a molecular weight of 272.74 g/mol. Its IUPAC name is 12,12,12-trifluorododecanoyl chloride.

Molecular Properties

Compound Name12,12,12-trifluorododecanoyl chloride
PubChem CID19105159
Molecular FormulaC12H20ClF3O
Molecular Weight272.74 g/mol
Exact Mass272.12
IUPAC Name12,12,12-trifluorododecanoyl chloride
SMILESO=C(Cl)CCCCCCCCCCC(F)(F)F
InChIInChI=1S/C12H20ClF3O/c13-11(17)9-7-5-3-1-2-4-6-8-10-12(14,15)16/h1-10H2
InChIKeySHDTYCZOVALEQQ-UHFFFAOYSA-N
XLogP5.22
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.74
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

12,12,13,13,14,14,15,15,15-nonafluoropentadecanoyl chloride
CID 14375284
8,8-dimethylnonanoyl chloride
CID 154269642
8,8,8-trifluorooctanethioic S-acid
CID 123473867
12,12,12-trifluoro-2-methylidenedodecanoic acid
CID 150365035
11-bromo-1,1,1-trifluoroundecan-6-one
CID 125481301
6-hydroxyhexanoyl chloride
CID 87077852
hexane-1,6-diol;hexanedioyl dichloride
CID 86756475
nonadecanoyl chloride
CID 4250939
6-chloro-1,1,1-trifluorohexane
CID 54556371
11,11,11-trifluoroundecane-4,6-dione
CID 175186134
bis(6,6,6-trifluorohexyl) carbonate
CID 175170485
1-(10,10,10-trifluorodecyl)cyclopropane-1-carboxylic acid
CID 150208157

Frequently Asked Questions

What is the IUPAC name of 12,12,12-trifluorododecanoyl chloride?
The IUPAC name of 12,12,12-trifluorododecanoyl chloride (CID 19105159) is 12,12,12-trifluorododecanoyl chloride.
What is the SMILES notation for 12,12,12-trifluorododecanoyl chloride?
The canonical SMILES for 12,12,12-trifluorododecanoyl chloride is O=C(Cl)CCCCCCCCCCC(F)(F)F.
What is the InChIKey of 12,12,12-trifluorododecanoyl chloride?
The InChIKey is SHDTYCZOVALEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClF3O/c13-11(17)9-7-5-3-1-2-4-6-8-10-12(14,15)16/h1-10H2.
What are the key properties of 12,12,12-trifluorododecanoyl chloride?
12,12,12-trifluorododecanoyl chloride has a molecular weight of 272.74 g/mol, XLogP of 5.22, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12,12-trifluorododecanoyl chloride is sourced from PubChem (CID 19105159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).