4-chloro-2-[[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]methyl]phenol

C14H18ClF3N2O — CID 60856472

IUPAC4-chloro-2-[[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]methyl]phenol
SMILESOc1ccc(Cl)cc1CNCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C14H18ClF3N2O/c15-12-1-2-13(21)11(5-12)7-19-6-10-3-4-20(8-10)9-14(16,17)18/h1-2,5,10,19,21H,3-4,6-9H2
InChIKeyNCHPPDPEBUABAB-UHFFFAOYSA-N
MW322.76 g/mol
LogP3.02
Rot. Bonds5

About 4-chloro-2-[[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]methyl]phenol

4-chloro-2-[[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]methyl]phenol (PubChem CID 60856472) has the molecular formula C14H18ClF3N2O and a molecular weight of 322.76 g/mol. Its IUPAC name is 4-chloro-2-[[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]methyl]phenol.

Molecular Properties

Compound Name4-chloro-2-[[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]methyl]phenol
PubChem CID60856472
Molecular FormulaC14H18ClF3N2O
Molecular Weight322.76 g/mol
Exact Mass322.11
IUPAC Name4-chloro-2-[[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]methyl]phenol
SMILESOc1ccc(Cl)cc1CNCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C14H18ClF3N2O/c15-12-1-2-13(21)11(5-12)7-19-6-10-3-4-20(8-10)9-14(16,17)18/h1-2,5,10,19,21H,3-4,6-9H2
InChIKeyNCHPPDPEBUABAB-UHFFFAOYSA-N
XLogP3.02
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.76
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]methyl]phenol?
The IUPAC name of 4-chloro-2-[[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]methyl]phenol (CID 60856472) is 4-chloro-2-[[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]methyl]phenol.
What is the SMILES notation for 4-chloro-2-[[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]methyl]phenol?
The canonical SMILES for 4-chloro-2-[[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]methyl]phenol is Oc1ccc(Cl)cc1CNCC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 4-chloro-2-[[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]methyl]phenol?
The InChIKey is NCHPPDPEBUABAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClF3N2O/c15-12-1-2-13(21)11(5-12)7-19-6-10-3-4-20(8-10)9-14(16,17)18/h1-2,5,10,19,21H,3-4,6-9H2.
What are the key properties of 4-chloro-2-[[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]methyl]phenol?
4-chloro-2-[[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]methyl]phenol has a molecular weight of 322.76 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]methyl]phenol is sourced from PubChem (CID 60856472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).