cis-(1S,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carbonyl chloride

C9H9Cl2F3O — CID 86736786

IUPACcis-(1S,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carbonyl chloride
SMILESCC1(C)[C@@H](C=C(Cl)C(F)(F)F)[C@@H]1C(=O)Cl
InChIInChI=1S/C9H9Cl2F3O/c1-8(2)4(6(8)7(11)15)3-5(10)9(12,13)14/h3-4,6H,1-2H3/t4-,6+/m0/s1
InChIKeyABALMDTULZCSTP-UJURSFKZSA-N
MW261.07 g/mol
LogP3.71
Rot. Bonds2

About cis-(1S,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carbonyl chloride

cis-(1S,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carbonyl chloride (PubChem CID 86736786) has the molecular formula C9H9Cl2F3O and a molecular weight of 261.07 g/mol. Its IUPAC name is cis-(1S,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carbonyl chloride.

Molecular Properties

Compound Namecis-(1S,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carbonyl chloride
PubChem CID86736786
Molecular FormulaC9H9Cl2F3O
Molecular Weight261.07 g/mol
Exact Mass260.00
IUPAC Namecis-(1S,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carbonyl chloride
SMILESCC1(C)[C@@H](C=C(Cl)C(F)(F)F)[C@@H]1C(=O)Cl
InChIInChI=1S/C9H9Cl2F3O/c1-8(2)4(6(8)7(11)15)3-5(10)9(12,13)14/h3-4,6H,1-2H3/t4-,6+/m0/s1
InChIKeyABALMDTULZCSTP-UJURSFKZSA-N
XLogP3.71
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.07
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1R-trans)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl chloride
CID 26620
Cyclopropanecarbonyl chloride, 3-(2-chloro-3,3,3-trifluoro-1-propen-1-yl)-2,2-dimethyl-
CID 53633391
2,2-Dimethyl-3-(2-chloro-3,3,3-trifluoro-1-propenyl)cyclopropanecarboxylic acid chloride
CID 11983901
(1R,3R)-2,2-Dimethyl-3-(2-methyl-1-propen-1-yl)cyclopropanecarbonyl chloride
CID 10867076
(1R)-2,2-Dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carbonyl chloride
CID 12879985
rel-(1R,3S)-3-[(1Z)-2-Chloro-3,3,3-trifluoro-1-propen-1-yl]-2,2-dimethylcyclopropanecarbonyl chloride
CID 11010743
trans-(1R,3S)-3-[(E)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carbonyl chloride
CID 11173023
Cyhalothric acid chloride
CID 11196269
(1RS)-cis-3-(Z-2-chloro-3,3,3-trifluoro-1-propenyl)-2,2-dimethylcyclopropanecarbonyl chloride
CID 11334477
3-[(E)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carbonyl chloride
CID 11379965
2,2-Dimethyl-3-[3,3,3-trifluoro-2-(trifluoromethyl)prop-1-enyl]cyclopropane-1-carbonyl chloride
CID 12783446
3-[(Z)-2-chloro-3,3,4,4,4-pentafluorobut-1-enyl]-2,2-dimethylcyclopropane-1-carbonyl chloride
CID 12814280

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carbonyl chloride?
The IUPAC name of cis-(1S,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carbonyl chloride (CID 86736786) is cis-(1S,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carbonyl chloride.
What is the SMILES notation for cis-(1S,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carbonyl chloride?
The canonical SMILES for cis-(1S,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carbonyl chloride is CC1(C)[C@@H](C=C(Cl)C(F)(F)F)[C@@H]1C(=O)Cl.
What is the InChIKey of cis-(1S,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carbonyl chloride?
The InChIKey is ABALMDTULZCSTP-UJURSFKZSA-N. The full InChI is InChI=1S/C9H9Cl2F3O/c1-8(2)4(6(8)7(11)15)3-5(10)9(12,13)14/h3-4,6H,1-2H3/t4-,6+/m0/s1.
What are the key properties of cis-(1S,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carbonyl chloride?
cis-(1S,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carbonyl chloride has a molecular weight of 261.07 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carbonyl chloride is sourced from PubChem (CID 86736786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).