trans-methyl (1S,2S)-2-chloro-2,3,3-trifluoro-1-methylcyclobutane-1-carboxylate

C7H8ClF3O2 — CID 26596648

IUPACtrans-methyl (1S,2S)-2-chloro-2,3,3-trifluoro-1-methylcyclobutane-1-carboxylate
SMILESCOC(=O)[C@]1(C)CC(F)(F)[C@@]1(F)Cl
InChIInChI=1S/C7H8ClF3O2/c1-5(4(12)13-2)3-6(9,10)7(5,8)11/h3H2,1-2H3/t5-,7+/m0/s1
InChIKeyVGWGXHZRSLQQGI-CAHLUQPWSA-N
MW216.59 g/mol
LogP2.11
Rot. Bonds1

About trans-methyl (1S,2S)-2-chloro-2,3,3-trifluoro-1-methylcyclobutane-1-carboxylate

trans-methyl (1S,2S)-2-chloro-2,3,3-trifluoro-1-methylcyclobutane-1-carboxylate (PubChem CID 26596648) has the molecular formula C7H8ClF3O2 and a molecular weight of 216.59 g/mol. Its IUPAC name is trans-methyl (1S,2S)-2-chloro-2,3,3-trifluoro-1-methylcyclobutane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,2S)-2-chloro-2,3,3-trifluoro-1-methylcyclobutane-1-carboxylate
PubChem CID26596648
Molecular FormulaC7H8ClF3O2
Molecular Weight216.59 g/mol
Exact Mass216.02
IUPAC Nametrans-methyl (1S,2S)-2-chloro-2,3,3-trifluoro-1-methylcyclobutane-1-carboxylate
SMILESCOC(=O)[C@]1(C)CC(F)(F)[C@@]1(F)Cl
InChIInChI=1S/C7H8ClF3O2/c1-5(4(12)13-2)3-6(9,10)7(5,8)11/h3H2,1-2H3/t5-,7+/m0/s1
InChIKeyVGWGXHZRSLQQGI-CAHLUQPWSA-N
XLogP2.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.59
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 1,2,2-trimethylcyclopropane-1-carboxylate
CID 15129471
methyl 2-acetyl-1,2-dimethylcyclopropane-1-carboxylate
CID 45086506
methyl 2-methylspiro[2.2]pentane-2-carboxylate
CID 580337
2,2-difluoro-1-methoxycarbonylcyclopropane-1-carboxylic acid
CID 54275810
methyl 2,2-dichloro-3-methylbicyclo[1.1.1]pentane-1-carboxylate
CID 15579837
methyl 3-methylbicyclo[1.1.0]butane-1-carboxylate
CID 12586517
methyl 1-amino-2,2,3,3-tetrafluorocyclobutane-1-carboxylate
CID 167715905
cis-methyl (1S,2R)-2-chloro-2-di(propan-2-yloxy)phosphoryl-1-methylcyclopropane-1-carboxylate
CID 11823126
bis(2,2-difluoro-1-methylcyclopropyl)methanone
CID 19098833
trans-(1S,2S)-2-chloro-2-fluoro-1-methylcyclopropane-1-carbonyl chloride
CID 45081433
1-chloro-2,2-bis(methoxycarbonyl)cyclopropane-1-carboxylic acid
CID 139621478
ethyl (1S)-2,2-difluoro-1-methylcyclopropane-1-carboxylate
CID 92980111

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,2S)-2-chloro-2,3,3-trifluoro-1-methylcyclobutane-1-carboxylate?
The IUPAC name of trans-methyl (1S,2S)-2-chloro-2,3,3-trifluoro-1-methylcyclobutane-1-carboxylate (CID 26596648) is trans-methyl (1S,2S)-2-chloro-2,3,3-trifluoro-1-methylcyclobutane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,2S)-2-chloro-2,3,3-trifluoro-1-methylcyclobutane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,2S)-2-chloro-2,3,3-trifluoro-1-methylcyclobutane-1-carboxylate is COC(=O)[C@]1(C)CC(F)(F)[C@@]1(F)Cl.
What is the InChIKey of trans-methyl (1S,2S)-2-chloro-2,3,3-trifluoro-1-methylcyclobutane-1-carboxylate?
The InChIKey is VGWGXHZRSLQQGI-CAHLUQPWSA-N. The full InChI is InChI=1S/C7H8ClF3O2/c1-5(4(12)13-2)3-6(9,10)7(5,8)11/h3H2,1-2H3/t5-,7+/m0/s1.
What are the key properties of trans-methyl (1S,2S)-2-chloro-2,3,3-trifluoro-1-methylcyclobutane-1-carboxylate?
trans-methyl (1S,2S)-2-chloro-2,3,3-trifluoro-1-methylcyclobutane-1-carboxylate has a molecular weight of 216.59 g/mol, XLogP of 2.11, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1S,2S)-2-chloro-2,3,3-trifluoro-1-methylcyclobutane-1-carboxylate is sourced from PubChem (CID 26596648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).