5-(1,1-difluoroethyl)-2-(pyrrolidin-2-ylmethylamino)phenol

C13H18F2N2O — CID 115047766

IUPAC5-(1,1-difluoroethyl)-2-(pyrrolidin-2-ylmethylamino)phenol
SMILESCC(F)(F)c1ccc(NCC2CCCN2)c(O)c1
InChIInChI=1S/C13H18F2N2O/c1-13(14,15)9-4-5-11(12(18)7-9)17-8-10-3-2-6-16-10/h4-5,7,10,16-18H,2-3,6,8H2,1H3
InChIKeyQFCLVMNYBPSIDD-UHFFFAOYSA-N
MW256.30 g/mol
LogP2.67
Rot. Bonds4

About 5-(1,1-difluoroethyl)-2-(pyrrolidin-2-ylmethylamino)phenol

5-(1,1-difluoroethyl)-2-(pyrrolidin-2-ylmethylamino)phenol (PubChem CID 115047766) has the molecular formula C13H18F2N2O and a molecular weight of 256.30 g/mol. Its IUPAC name is 5-(1,1-difluoroethyl)-2-(pyrrolidin-2-ylmethylamino)phenol.

Molecular Properties

Compound Name5-(1,1-difluoroethyl)-2-(pyrrolidin-2-ylmethylamino)phenol
PubChem CID115047766
Molecular FormulaC13H18F2N2O
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name5-(1,1-difluoroethyl)-2-(pyrrolidin-2-ylmethylamino)phenol
SMILESCC(F)(F)c1ccc(NCC2CCCN2)c(O)c1
InChIInChI=1S/C13H18F2N2O/c1-13(14,15)9-4-5-11(12(18)7-9)17-8-10-3-2-6-16-10/h4-5,7,10,16-18H,2-3,6,8H2,1H3
InChIKeyQFCLVMNYBPSIDD-UHFFFAOYSA-N
XLogP2.67
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-fluoropropan-2-yl)-N-(pyrrolidin-2-ylmethyl)-2-(trifluoromethyl)aniline
CID 115053482
2-chloro-N-(piperidin-2-ylmethyl)-4-(trifluoromethyl)aniline
CID 106633355
2-chloro-N-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)aniline
CID 17389755
2-[[5-(1,1-difluoroethyl)-2-fluorophenyl]methyl]pyrrolidine
CID 117359803
2,6-dimethyl-3-(pyrrolidin-2-ylmethylamino)phenol
CID 106637684
4-chloro-N-(pyrrolidin-2-ylmethyl)-2-(trifluoromethyl)aniline
CID 103693086
4-(2-fluoropropan-2-yl)-N-(piperidin-2-ylmethyl)aniline
CID 115054169
4-(difluoromethyl)-N-(pyrrolidin-2-ylmethyl)-2-(trifluoromethyl)aniline
CID 115053274
3-methyl-2-[6-[[(2S)-pyrrolidin-2-yl]methylamino]pyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 155284840
4-fluoro-2-iodo-N-(pyrrolidin-2-ylmethyl)aniline
CID 106638789
4-[2-(piperidin-2-ylmethylamino)propan-2-yl]phenol
CID 135191521
2,5-dimethyl-4-(piperidin-2-ylmethylamino)phenol
CID 106953789

Frequently Asked Questions

What is the IUPAC name of 5-(1,1-difluoroethyl)-2-(pyrrolidin-2-ylmethylamino)phenol?
The IUPAC name of 5-(1,1-difluoroethyl)-2-(pyrrolidin-2-ylmethylamino)phenol (CID 115047766) is 5-(1,1-difluoroethyl)-2-(pyrrolidin-2-ylmethylamino)phenol.
What is the SMILES notation for 5-(1,1-difluoroethyl)-2-(pyrrolidin-2-ylmethylamino)phenol?
The canonical SMILES for 5-(1,1-difluoroethyl)-2-(pyrrolidin-2-ylmethylamino)phenol is CC(F)(F)c1ccc(NCC2CCCN2)c(O)c1.
What is the InChIKey of 5-(1,1-difluoroethyl)-2-(pyrrolidin-2-ylmethylamino)phenol?
The InChIKey is QFCLVMNYBPSIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2O/c1-13(14,15)9-4-5-11(12(18)7-9)17-8-10-3-2-6-16-10/h4-5,7,10,16-18H,2-3,6,8H2,1H3.
What are the key properties of 5-(1,1-difluoroethyl)-2-(pyrrolidin-2-ylmethylamino)phenol?
5-(1,1-difluoroethyl)-2-(pyrrolidin-2-ylmethylamino)phenol has a molecular weight of 256.30 g/mol, XLogP of 2.67, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-difluoroethyl)-2-(pyrrolidin-2-ylmethylamino)phenol is sourced from PubChem (CID 115047766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).