methyl 3-amino-1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate

C14H9ClF3N3O2 — CID 168511777

IUPACmethyl 3-amino-1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C14H9ClF3N3O2/c1-23-13(22)12-11(20)7(5-19)6-21(12)10-3-2-8(4-9(10)15)14(16,17)18/h2-4,6H,20H2,1H3
InChIKeyFJGBMFZZQFYGLP-UHFFFAOYSA-N
MW343.69 g/mol
LogP3.39
Rot. Bonds2

About methyl 3-amino-1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate

methyl 3-amino-1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate (PubChem CID 168511777) has the molecular formula C14H9ClF3N3O2 and a molecular weight of 343.69 g/mol. Its IUPAC name is methyl 3-amino-1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate
PubChem CID168511777
Molecular FormulaC14H9ClF3N3O2
Molecular Weight343.69 g/mol
Exact Mass343.03
IUPAC Namemethyl 3-amino-1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C14H9ClF3N3O2/c1-23-13(22)12-11(20)7(5-19)6-21(12)10-3-2-8(4-9(10)15)14(16,17)18/h2-4,6H,20H2,1H3
InChIKeyFJGBMFZZQFYGLP-UHFFFAOYSA-N
XLogP3.39
TPSA81.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.69
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-amino-1-[2-chloro-6-iodo-4-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168549842
methyl 3-amino-1-(4-chloro-2-iodophenyl)-4-cyanopyrrole-2-carboxylate
CID 168511790
methyl 3-amino-4-cyano-1-(2,3,4-trichlorophenyl)pyrrole-2-carboxylate
CID 168546160
methyl 3-amino-1-[2-chloro-5-methoxy-3-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168550282
methyl 3-amino-1-[2-bromo-3-fluoro-5-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168547682
methyl 3-amino-4-cyano-1-(2,3,4,5-tetrachlorophenyl)pyrrole-2-carboxylate
CID 168546358
methyl 3-amino-4-cyano-1-[3-iodo-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylate
CID 168549997
methyl 3-amino-1-[2-chloro-5-(2-chloro-1,1,2-trifluoroethoxy)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168547399
methyl 3-amino-4-cyano-1-[2-(1-phenylethylamino)-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylate
CID 168547494
methyl 3-amino-4-cyano-1-[4-[3-(trifluoromethyl)phenyl]phenyl]pyrrole-2-carboxylate
CID 168547100
methyl 1-[4-acetamido-2-(trifluoromethyl)phenyl]-3-amino-4-cyanopyrrole-2-carboxylate
CID 168549309
methyl 3-amino-1-(5-chloro-4-fluoro-2-hydroxyphenyl)-4-cyanopyrrole-2-carboxylate
CID 168547314

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate (CID 168511777) is methyl 3-amino-1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of methyl 3-amino-1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate?
The InChIKey is FJGBMFZZQFYGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF3N3O2/c1-23-13(22)12-11(20)7(5-19)6-21(12)10-3-2-8(4-9(10)15)14(16,17)18/h2-4,6H,20H2,1H3.
What are the key properties of methyl 3-amino-1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate?
methyl 3-amino-1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate has a molecular weight of 343.69 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate is sourced from PubChem (CID 168511777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).