methyl 2-[3-chloro-5-(trifluoromethyl)anilino]-2-cyclopropylacetate

C13H13ClF3NO2 — CID 104920850

IUPACmethyl 2-[3-chloro-5-(trifluoromethyl)anilino]-2-cyclopropylacetate
SMILESCOC(=O)C(Nc1cc(Cl)cc(C(F)(F)F)c1)C1CC1
InChIInChI=1S/C13H13ClF3NO2/c1-20-12(19)11(7-2-3-7)18-10-5-8(13(15,16)17)4-9(14)6-10/h4-7,11,18H,2-3H2,1H3
InChIKeyJNQLXNLMNJNCEC-UHFFFAOYSA-N
MW307.70 g/mol
LogP3.72
Rot. Bonds4

About methyl 2-[3-chloro-5-(trifluoromethyl)anilino]-2-cyclopropylacetate

methyl 2-[3-chloro-5-(trifluoromethyl)anilino]-2-cyclopropylacetate (PubChem CID 104920850) has the molecular formula C13H13ClF3NO2 and a molecular weight of 307.70 g/mol. Its IUPAC name is methyl 2-[3-chloro-5-(trifluoromethyl)anilino]-2-cyclopropylacetate.

Molecular Properties

Compound Namemethyl 2-[3-chloro-5-(trifluoromethyl)anilino]-2-cyclopropylacetate
PubChem CID104920850
Molecular FormulaC13H13ClF3NO2
Molecular Weight307.70 g/mol
Exact Mass307.06
IUPAC Namemethyl 2-[3-chloro-5-(trifluoromethyl)anilino]-2-cyclopropylacetate
SMILESCOC(=O)C(Nc1cc(Cl)cc(C(F)(F)F)c1)C1CC1
InChIInChI=1S/C13H13ClF3NO2/c1-20-12(19)11(7-2-3-7)18-10-5-8(13(15,16)17)4-9(14)6-10/h4-7,11,18H,2-3H2,1H3
InChIKeyJNQLXNLMNJNCEC-UHFFFAOYSA-N
XLogP3.72
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.70
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-cyclopropyl-2-[3-(1,1-difluoroethyl)anilino]acetate
CID 167814164
2-[3-chloro-5-(trifluoromethyl)anilino]-3-methoxypropanoic acid
CID 103268224
3-chloro-N-(1,1-dimethoxypropan-2-yl)-5-(trifluoromethyl)aniline
CID 116699143
methyl 2-[3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxyacetate
CID 117108717
methyl 2-[3-chloro-5-(trifluoromethyl)anilino]-2-oxoacetate
CID 116700746
N-tert-butyl-2-[3-chloro-5-(trifluoromethyl)anilino]propanamide
CID 116699575
ethyl (2R)-5-amino-2-[3-chloro-5-(trifluoromethyl)anilino]pentanoate
CID 162612299
4-amino-N-[3-chloro-5-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide
CID 116699700
3-chloro-N-(2,6-dimethylheptan-4-yl)-5-(trifluoromethyl)aniline
CID 116698994
1-[3-chloro-5-(trifluoromethyl)phenyl]-3-cyclobutylurea
CID 116699316
2-N-[3-chloro-5-(trifluoromethyl)phenyl]-3-methylpentane-1,2-diamine
CID 116699186
methyl 2-(2-chloro-5-methylanilino)-2-cyclopropylacetate
CID 107636551

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-chloro-5-(trifluoromethyl)anilino]-2-cyclopropylacetate?
The IUPAC name of methyl 2-[3-chloro-5-(trifluoromethyl)anilino]-2-cyclopropylacetate (CID 104920850) is methyl 2-[3-chloro-5-(trifluoromethyl)anilino]-2-cyclopropylacetate.
What is the SMILES notation for methyl 2-[3-chloro-5-(trifluoromethyl)anilino]-2-cyclopropylacetate?
The canonical SMILES for methyl 2-[3-chloro-5-(trifluoromethyl)anilino]-2-cyclopropylacetate is COC(=O)C(Nc1cc(Cl)cc(C(F)(F)F)c1)C1CC1.
What is the InChIKey of methyl 2-[3-chloro-5-(trifluoromethyl)anilino]-2-cyclopropylacetate?
The InChIKey is JNQLXNLMNJNCEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3NO2/c1-20-12(19)11(7-2-3-7)18-10-5-8(13(15,16)17)4-9(14)6-10/h4-7,11,18H,2-3H2,1H3.
What are the key properties of methyl 2-[3-chloro-5-(trifluoromethyl)anilino]-2-cyclopropylacetate?
methyl 2-[3-chloro-5-(trifluoromethyl)anilino]-2-cyclopropylacetate has a molecular weight of 307.70 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-chloro-5-(trifluoromethyl)anilino]-2-cyclopropylacetate is sourced from PubChem (CID 104920850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).