cis-ethyl (1R,2S)-2-[5-amino-2-chloro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate

C13H13ClF3NO2 — CID 155748201

IUPACcis-ethyl (1R,2S)-2-[5-amino-2-chloro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@@H]1c1cc(N)c(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H13ClF3NO2/c1-2-20-12(19)8-3-6(8)7-4-11(18)9(5-10(7)14)13(15,16)17/h4-6,8H,2-3,18H2,1H3/t6-,8-/m1/s1
InChIKeyAINTVNLTXSIUJS-HTRCEHHLSA-N
MW307.70 g/mol
LogP3.61
Rot. Bonds3

About cis-ethyl (1R,2S)-2-[5-amino-2-chloro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate

cis-ethyl (1R,2S)-2-[5-amino-2-chloro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate (PubChem CID 155748201) has the molecular formula C13H13ClF3NO2 and a molecular weight of 307.70 g/mol. Its IUPAC name is cis-ethyl (1R,2S)-2-[5-amino-2-chloro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-ethyl (1R,2S)-2-[5-amino-2-chloro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
PubChem CID155748201
Molecular FormulaC13H13ClF3NO2
Molecular Weight307.70 g/mol
Exact Mass307.06
IUPAC Namecis-ethyl (1R,2S)-2-[5-amino-2-chloro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@@H]1c1cc(N)c(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H13ClF3NO2/c1-2-20-12(19)8-3-6(8)7-4-11(18)9(5-10(7)14)13(15,16)17/h4-6,8H,2-3,18H2,1H3/t6-,8-/m1/s1
InChIKeyAINTVNLTXSIUJS-HTRCEHHLSA-N
XLogP3.61
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.70
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methyl 3-(5-amino-2-chloro-4-fluorophenyl)-2,2-dimethylpropanoate
CID 54252761
tert-Butyl 1-(5-amino-2-chloro-4-fluorobenzyl)cyclopropanecarboxylate
CID 68006954
Methyl 3-(3-amino-4-chlorophenyl)-3-(2,2-difluorocyclopropyl)propanoate
CID 89052200
Butyl 1-[(3-amino-6-chloro-2-fluorophenyl)methyl]cyclopropane-1-carboxylate
CID 123390904
butyl (3R)-3-(3-amino-4-chlorophenyl)-4,4,4-trifluorobutanoate
CID 123480766
Butyl 3-(3-amino-4-chlorophenyl)-3-(1-fluorocyclopropyl)propanoate
CID 123796435
butyl (3S)-3-(3-amino-4-chlorophenyl)-4,4,4-trifluorobutanoate
CID 123960733
Ethyl 2-(2-amino-5-chlorophenyl)-2,2-difluoroacetate
CID 140207181
Ethyl 2-(2-amino-5-chloro-4-methylphenyl)-2,2-difluoroacetate
CID 140207187
Ethyl 2-(2-amino-5-chloro-3-methylphenyl)-2,2-difluoroacetate
CID 140207208
Ethyl 2-(6-amino-3-chloro-2-methylphenyl)-2,2-difluoroacetate
CID 140207210
Butyl 3-(3-amino-4-chlorophenyl)-4,4,4-trifluorobutanoate
CID 151630154

Frequently Asked Questions

What is the IUPAC name of cis-ethyl (1R,2S)-2-[5-amino-2-chloro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate?
The IUPAC name of cis-ethyl (1R,2S)-2-[5-amino-2-chloro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate (CID 155748201) is cis-ethyl (1R,2S)-2-[5-amino-2-chloro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for cis-ethyl (1R,2S)-2-[5-amino-2-chloro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for cis-ethyl (1R,2S)-2-[5-amino-2-chloro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate is CCOC(=O)[C@@H]1C[C@@H]1c1cc(N)c(C(F)(F)F)cc1Cl.
What is the InChIKey of cis-ethyl (1R,2S)-2-[5-amino-2-chloro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate?
The InChIKey is AINTVNLTXSIUJS-HTRCEHHLSA-N. The full InChI is InChI=1S/C13H13ClF3NO2/c1-2-20-12(19)8-3-6(8)7-4-11(18)9(5-10(7)14)13(15,16)17/h4-6,8H,2-3,18H2,1H3/t6-,8-/m1/s1.
What are the key properties of cis-ethyl (1R,2S)-2-[5-amino-2-chloro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate?
cis-ethyl (1R,2S)-2-[5-amino-2-chloro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate has a molecular weight of 307.70 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-ethyl (1R,2S)-2-[5-amino-2-chloro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 155748201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).