2,2-difluoro-3-(1H-pyrrol-3-ylmethylamino)propan-1-ol

C8H12F2N2O — CID 104857419

IUPAC2,2-difluoro-3-(1H-pyrrol-3-ylmethylamino)propan-1-ol
SMILESOCC(F)(F)CNCc1cc[nH]c1
InChIInChI=1S/C8H12F2N2O/c9-8(10,6-13)5-12-4-7-1-2-11-3-7/h1-3,11-13H,4-6H2
InChIKeyHTXZZWRSTOMTPU-UHFFFAOYSA-N
MW190.19 g/mol
LogP0.73
Rot. Bonds5

About 2,2-difluoro-3-(1H-pyrrol-3-ylmethylamino)propan-1-ol

2,2-difluoro-3-(1H-pyrrol-3-ylmethylamino)propan-1-ol (PubChem CID 104857419) has the molecular formula C8H12F2N2O and a molecular weight of 190.19 g/mol. Its IUPAC name is 2,2-difluoro-3-(1H-pyrrol-3-ylmethylamino)propan-1-ol.

Molecular Properties

Compound Name2,2-difluoro-3-(1H-pyrrol-3-ylmethylamino)propan-1-ol
PubChem CID104857419
Molecular FormulaC8H12F2N2O
Molecular Weight190.19 g/mol
Exact Mass190.09
IUPAC Name2,2-difluoro-3-(1H-pyrrol-3-ylmethylamino)propan-1-ol
SMILESOCC(F)(F)CNCc1cc[nH]c1
InChIInChI=1S/C8H12F2N2O/c9-8(10,6-13)5-12-4-7-1-2-11-3-7/h1-3,11-13H,4-6H2
InChIKeyHTXZZWRSTOMTPU-UHFFFAOYSA-N
XLogP0.73
TPSA48.05 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.19
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1H-pyrrol-3-ylmethanamine
CID 23295846
1H-Pyrrole, 3-(trifluoromethyl)-
CID 10464390
3-(Difluoromethyl)-1H-pyrrole
CID 55286956
Pyrrole methanol
CID 18956707
(1H-Pyrrol-3-yl)methanol
CID 21983502
Pyrrole ethanol
CID 22338742
N-methyl-1-(1H-pyrrol-3-yl)methanamine
CID 58091207
Pyrrol n-Butanol
CID 129888556
3-(Fluoromethyl)-1H-pyrrole
CID 55286658
2,2,2-trifluoro-N-(1H-pyrrol-3-ylmethyl)acetamide
CID 106385167
2,2-difluoroethyl(1H-pyrrol-3-ylmethyl)carbamic acid
CID 132088667
2,2-difluoroethyl N-(1H-pyrrol-3-ylmethyl)carbamate
CID 132088668

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-(1H-pyrrol-3-ylmethylamino)propan-1-ol?
The IUPAC name of 2,2-difluoro-3-(1H-pyrrol-3-ylmethylamino)propan-1-ol (CID 104857419) is 2,2-difluoro-3-(1H-pyrrol-3-ylmethylamino)propan-1-ol.
What is the SMILES notation for 2,2-difluoro-3-(1H-pyrrol-3-ylmethylamino)propan-1-ol?
The canonical SMILES for 2,2-difluoro-3-(1H-pyrrol-3-ylmethylamino)propan-1-ol is OCC(F)(F)CNCc1cc[nH]c1.
What is the InChIKey of 2,2-difluoro-3-(1H-pyrrol-3-ylmethylamino)propan-1-ol?
The InChIKey is HTXZZWRSTOMTPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2N2O/c9-8(10,6-13)5-12-4-7-1-2-11-3-7/h1-3,11-13H,4-6H2.
What are the key properties of 2,2-difluoro-3-(1H-pyrrol-3-ylmethylamino)propan-1-ol?
2,2-difluoro-3-(1H-pyrrol-3-ylmethylamino)propan-1-ol has a molecular weight of 190.19 g/mol, XLogP of 0.73, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-(1H-pyrrol-3-ylmethylamino)propan-1-ol is sourced from PubChem (CID 104857419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).