trans-(1S,2S)-2-chloro-2-fluoro-1-methylcyclopropane-1-carbonyl chloride

C5H5Cl2FO — CID 45081433

IUPACtrans-(1S,2S)-2-chloro-2-fluoro-1-methylcyclopropane-1-carbonyl chloride
SMILESC[C@@]1(C(=O)Cl)C[C@]1(F)Cl
InChIInChI=1S/C5H5Cl2FO/c1-4(3(6)9)2-5(4,7)8/h2H2,1H3/t4-,5+/m0/s1
InChIKeyPFIHCNJKOIKNPW-CRCLSJGQSA-N
MW171.00 g/mol
LogP2.07
Rot. Bonds1

About trans-(1S,2S)-2-chloro-2-fluoro-1-methylcyclopropane-1-carbonyl chloride

trans-(1S,2S)-2-chloro-2-fluoro-1-methylcyclopropane-1-carbonyl chloride (PubChem CID 45081433) has the molecular formula C5H5Cl2FO and a molecular weight of 171.00 g/mol. Its IUPAC name is trans-(1S,2S)-2-chloro-2-fluoro-1-methylcyclopropane-1-carbonyl chloride.

Molecular Properties

Compound Nametrans-(1S,2S)-2-chloro-2-fluoro-1-methylcyclopropane-1-carbonyl chloride
PubChem CID45081433
Molecular FormulaC5H5Cl2FO
Molecular Weight171.00 g/mol
Exact Mass169.97
IUPAC Nametrans-(1S,2S)-2-chloro-2-fluoro-1-methylcyclopropane-1-carbonyl chloride
SMILESC[C@@]1(C(=O)Cl)C[C@]1(F)Cl
InChIInChI=1S/C5H5Cl2FO/c1-4(3(6)9)2-5(4,7)8/h2H2,1H3/t4-,5+/m0/s1
InChIKeyPFIHCNJKOIKNPW-CRCLSJGQSA-N
XLogP2.07
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.00
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

cis-(1R,2S)-1,2-dimethylcyclopropane-1,2-dicarbonyl chloride
CID 131845502
bis(2,2-difluoro-1-methylcyclopropyl)methanone
CID 19098833
(1S)-2,2-difluoro-1-methylcyclopropane-1-carboxylic acid
CID 86313116
(1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylic acid
CID 7003716
trans-methyl (1S,2S)-2-chloro-2,3,3-trifluoro-1-methylcyclobutane-1-carboxylate
CID 26596648
carbonochloridic acid;1-chloro-1,2,2-trifluorocyclobutane
CID 119097091
(2,2-dichloro-1-methylcyclopropyl) carbonochloridate
CID 88727428
trans-(1S,3R)-1,2,2-trimethylcyclopentane-1,3-dicarbonyl chloride
CID 165352423
(1R)-1,2,2-trimethylcyclopentane-1,3-dicarbonyl chloride
CID 91532547
acetic acid;2,2-dichloro-1-methylcyclopropan-1-ol
CID 71377534
carbonic acid;1,1-dichloro-2-methyl-2-(trifluoromethyl)cyclopropane
CID 70402494
(2,2-dichloro-1-methylcyclopropanecarbonyl)phosphonic acid
CID 70505290

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-chloro-2-fluoro-1-methylcyclopropane-1-carbonyl chloride?
The IUPAC name of trans-(1S,2S)-2-chloro-2-fluoro-1-methylcyclopropane-1-carbonyl chloride (CID 45081433) is trans-(1S,2S)-2-chloro-2-fluoro-1-methylcyclopropane-1-carbonyl chloride.
What is the SMILES notation for trans-(1S,2S)-2-chloro-2-fluoro-1-methylcyclopropane-1-carbonyl chloride?
The canonical SMILES for trans-(1S,2S)-2-chloro-2-fluoro-1-methylcyclopropane-1-carbonyl chloride is C[C@@]1(C(=O)Cl)C[C@]1(F)Cl.
What is the InChIKey of trans-(1S,2S)-2-chloro-2-fluoro-1-methylcyclopropane-1-carbonyl chloride?
The InChIKey is PFIHCNJKOIKNPW-CRCLSJGQSA-N. The full InChI is InChI=1S/C5H5Cl2FO/c1-4(3(6)9)2-5(4,7)8/h2H2,1H3/t4-,5+/m0/s1.
What are the key properties of trans-(1S,2S)-2-chloro-2-fluoro-1-methylcyclopropane-1-carbonyl chloride?
trans-(1S,2S)-2-chloro-2-fluoro-1-methylcyclopropane-1-carbonyl chloride has a molecular weight of 171.00 g/mol, XLogP of 2.07, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-chloro-2-fluoro-1-methylcyclopropane-1-carbonyl chloride is sourced from PubChem (CID 45081433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).