N-(3-chloro-4-hydroxyphenyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide

C12H12ClF3N2O2 — CID 107680045

IUPACN-(3-chloro-4-hydroxyphenyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESO=C(Nc1ccc(O)c(Cl)c1)C1(C(F)(F)F)CCNC1
InChIInChI=1S/C12H12ClF3N2O2/c13-8-5-7(1-2-9(8)19)18-10(20)11(12(14,15)16)3-4-17-6-11/h1-2,5,17,19H,3-4,6H2,(H,18,20)
InChIKeyNDPVUYTWHGBSEY-UHFFFAOYSA-N
MW308.69 g/mol
LogP2.53
Rot. Bonds2

About N-(3-chloro-4-hydroxyphenyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide

N-(3-chloro-4-hydroxyphenyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide (PubChem CID 107680045) has the molecular formula C12H12ClF3N2O2 and a molecular weight of 308.69 g/mol. Its IUPAC name is N-(3-chloro-4-hydroxyphenyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-hydroxyphenyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide
PubChem CID107680045
Molecular FormulaC12H12ClF3N2O2
Molecular Weight308.69 g/mol
Exact Mass308.05
IUPAC NameN-(3-chloro-4-hydroxyphenyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESO=C(Nc1ccc(O)c(Cl)c1)C1(C(F)(F)F)CCNC1
InChIInChI=1S/C12H12ClF3N2O2/c13-8-5-7(1-2-9(8)19)18-10(20)11(12(14,15)16)3-4-17-6-11/h1-2,5,17,19H,3-4,6H2,(H,18,20)
InChIKeyNDPVUYTWHGBSEY-UHFFFAOYSA-N
XLogP2.53
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.69
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-hydroxyphenyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide?
The IUPAC name of N-(3-chloro-4-hydroxyphenyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide (CID 107680045) is N-(3-chloro-4-hydroxyphenyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for N-(3-chloro-4-hydroxyphenyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for N-(3-chloro-4-hydroxyphenyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide is O=C(Nc1ccc(O)c(Cl)c1)C1(C(F)(F)F)CCNC1.
What is the InChIKey of N-(3-chloro-4-hydroxyphenyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide?
The InChIKey is NDPVUYTWHGBSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF3N2O2/c13-8-5-7(1-2-9(8)19)18-10(20)11(12(14,15)16)3-4-17-6-11/h1-2,5,17,19H,3-4,6H2,(H,18,20).
What are the key properties of N-(3-chloro-4-hydroxyphenyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide?
N-(3-chloro-4-hydroxyphenyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide has a molecular weight of 308.69 g/mol, XLogP of 2.53, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-hydroxyphenyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 107680045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).