1,1-difluoro-3-[(4-pyrrolidin-1-ylphenyl)methylamino]propan-2-ol

C14H20F2N2O — CID 103731452

IUPAC1,1-difluoro-3-[(4-pyrrolidin-1-ylphenyl)methylamino]propan-2-ol
SMILESOC(CNCc1ccc(N2CCCC2)cc1)C(F)F
InChIInChI=1S/C14H20F2N2O/c15-14(16)13(19)10-17-9-11-3-5-12(6-4-11)18-7-1-2-8-18/h3-6,13-14,17,19H,1-2,7-10H2
InChIKeyBFRHYXIYQFVBIK-UHFFFAOYSA-N
MW270.32 g/mol
LogP2.00
Rot. Bonds6

About 1,1-difluoro-3-[(4-pyrrolidin-1-ylphenyl)methylamino]propan-2-ol

1,1-difluoro-3-[(4-pyrrolidin-1-ylphenyl)methylamino]propan-2-ol (PubChem CID 103731452) has the molecular formula C14H20F2N2O and a molecular weight of 270.32 g/mol. Its IUPAC name is 1,1-difluoro-3-[(4-pyrrolidin-1-ylphenyl)methylamino]propan-2-ol.

Molecular Properties

Compound Name1,1-difluoro-3-[(4-pyrrolidin-1-ylphenyl)methylamino]propan-2-ol
PubChem CID103731452
Molecular FormulaC14H20F2N2O
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Name1,1-difluoro-3-[(4-pyrrolidin-1-ylphenyl)methylamino]propan-2-ol
SMILESOC(CNCc1ccc(N2CCCC2)cc1)C(F)F
InChIInChI=1S/C14H20F2N2O/c15-14(16)13(19)10-17-9-11-3-5-12(6-4-11)18-7-1-2-8-18/h3-6,13-14,17,19H,1-2,7-10H2
InChIKeyBFRHYXIYQFVBIK-UHFFFAOYSA-N
XLogP2.00
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

3-methyl-1-[(4-pyrrolidin-1-ylphenyl)methylamino]butan-2-ol
CID 115630567
N-[(4-pyrrolidin-1-ylphenyl)methyl]ethanamine
CID 22081058
3-methyl-1-[(4-morpholin-4-ylphenyl)methylamino]butan-2-ol
CID 111422027
1,1-difluoro-3-[[4-(2-methylpropyl)phenyl]methylamino]propan-2-ol
CID 103748523
2,2,2-trifluoro-N-[(4-pyrrolidin-1-ylphenyl)methyl]ethanamine
CID 43755063
4-methyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]pentan-1-amine
CID 54913869
2-bromo-N-[(4-piperidin-1-ylphenyl)methyl]prop-2-en-1-amine
CID 115614908
3,3,3-trifluoro-N-[(4-pyrrolidin-1-ylphenyl)methyl]propan-1-amine
CID 63226462
2-[4-[[(3,3-difluoro-2-hydroxypropyl)amino]methyl]phenyl]propanoic acid
CID 114093868
2-pyrrolidin-1-yl-N-[(4-pyrrolidin-1-ylphenyl)methyl]ethanamine
CID 43767984
N-[(4-pyrrolidin-1-ylphenyl)methyl]prop-2-en-1-amine
CID 43755382
N-[(4-pyrrolidin-1-ylphenyl)methyl]-1-[3-[[(4-pyrrolidin-1-ylphenyl)methylamino]methyl]cyclohexyl]methanamine
CID 71560449

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-3-[(4-pyrrolidin-1-ylphenyl)methylamino]propan-2-ol?
The IUPAC name of 1,1-difluoro-3-[(4-pyrrolidin-1-ylphenyl)methylamino]propan-2-ol (CID 103731452) is 1,1-difluoro-3-[(4-pyrrolidin-1-ylphenyl)methylamino]propan-2-ol.
What is the SMILES notation for 1,1-difluoro-3-[(4-pyrrolidin-1-ylphenyl)methylamino]propan-2-ol?
The canonical SMILES for 1,1-difluoro-3-[(4-pyrrolidin-1-ylphenyl)methylamino]propan-2-ol is OC(CNCc1ccc(N2CCCC2)cc1)C(F)F.
What is the InChIKey of 1,1-difluoro-3-[(4-pyrrolidin-1-ylphenyl)methylamino]propan-2-ol?
The InChIKey is BFRHYXIYQFVBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N2O/c15-14(16)13(19)10-17-9-11-3-5-12(6-4-11)18-7-1-2-8-18/h3-6,13-14,17,19H,1-2,7-10H2.
What are the key properties of 1,1-difluoro-3-[(4-pyrrolidin-1-ylphenyl)methylamino]propan-2-ol?
1,1-difluoro-3-[(4-pyrrolidin-1-ylphenyl)methylamino]propan-2-ol has a molecular weight of 270.32 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-3-[(4-pyrrolidin-1-ylphenyl)methylamino]propan-2-ol is sourced from PubChem (CID 103731452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).