2-(2,2-difluoroethoxy)-N-[(1-propylpyrrol-3-yl)methyl]ethanamine

C12H20F2N2O — CID 103527742

IUPAC2-(2,2-difluoroethoxy)-N-[(1-propylpyrrol-3-yl)methyl]ethanamine
SMILESCCCn1ccc(CNCCOCC(F)F)c1
InChIInChI=1S/C12H20F2N2O/c1-2-5-16-6-3-11(9-16)8-15-4-7-17-10-12(13)14/h3,6,9,12,15H,2,4-5,7-8,10H2,1H3
InChIKeyZDUUCTAGMNJEMQ-UHFFFAOYSA-N
MW246.30 g/mol
LogP2.27
Rot. Bonds9

About 2-(2,2-difluoroethoxy)-N-[(1-propylpyrrol-3-yl)methyl]ethanamine

2-(2,2-difluoroethoxy)-N-[(1-propylpyrrol-3-yl)methyl]ethanamine (PubChem CID 103527742) has the molecular formula C12H20F2N2O and a molecular weight of 246.30 g/mol. Its IUPAC name is 2-(2,2-difluoroethoxy)-N-[(1-propylpyrrol-3-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-(2,2-difluoroethoxy)-N-[(1-propylpyrrol-3-yl)methyl]ethanamine
PubChem CID103527742
Molecular FormulaC12H20F2N2O
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Name2-(2,2-difluoroethoxy)-N-[(1-propylpyrrol-3-yl)methyl]ethanamine
SMILESCCCn1ccc(CNCCOCC(F)F)c1
InChIInChI=1S/C12H20F2N2O/c1-2-5-16-6-3-11(9-16)8-15-4-7-17-10-12(13)14/h3,6,9,12,15H,2,4-5,7-8,10H2,1H3
InChIKeyZDUUCTAGMNJEMQ-UHFFFAOYSA-N
XLogP2.27
TPSA26.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(2,2-Difluoropropoxy)-1,1,2,3,4,4,4-heptafluorobutan-2-yl]pyrrole
CID 89114475
N-[2-[3-(trifluoromethyl)pyrrol-1-yl]ethyl]propan-2-amine
CID 137430400
1-(2-Propan-2-yloxyethyl)-3-(trifluoromethyl)pyrrole
CID 137431180
2-methoxy-N-[[4-(trifluoromethyl)-1H-pyrrol-3-yl]methyl]ethanamine
CID 141179785
(3R,4R)-4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-amine
CID 146300597
1-(2-Methoxyethyl)-3-(trifluoromethyl)pyrrole
CID 154656219
1-(2-Ethoxyethyl)-3-(trifluoromethyl)pyrrole
CID 154656226
ethane;O-[2-[3-(trifluoromethyl)pyrrol-1-yl]ethyl]hydroxylamine
CID 154656250
N-methyl-2-[3-(trifluoromethyl)pyrrol-1-yl]ethanamine
CID 154656339
[1-(4-Aminobutyl)pyrrol-3-yl]methyl-dimethyl-(2,2,2-trifluoroethyl)azanium
CID 155627875
(3R)-4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-amine
CID 166649967
(4R)-4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-amine
CID 174299966

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethoxy)-N-[(1-propylpyrrol-3-yl)methyl]ethanamine?
The IUPAC name of 2-(2,2-difluoroethoxy)-N-[(1-propylpyrrol-3-yl)methyl]ethanamine (CID 103527742) is 2-(2,2-difluoroethoxy)-N-[(1-propylpyrrol-3-yl)methyl]ethanamine.
What is the SMILES notation for 2-(2,2-difluoroethoxy)-N-[(1-propylpyrrol-3-yl)methyl]ethanamine?
The canonical SMILES for 2-(2,2-difluoroethoxy)-N-[(1-propylpyrrol-3-yl)methyl]ethanamine is CCCn1ccc(CNCCOCC(F)F)c1.
What is the InChIKey of 2-(2,2-difluoroethoxy)-N-[(1-propylpyrrol-3-yl)methyl]ethanamine?
The InChIKey is ZDUUCTAGMNJEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F2N2O/c1-2-5-16-6-3-11(9-16)8-15-4-7-17-10-12(13)14/h3,6,9,12,15H,2,4-5,7-8,10H2,1H3.
What are the key properties of 2-(2,2-difluoroethoxy)-N-[(1-propylpyrrol-3-yl)methyl]ethanamine?
2-(2,2-difluoroethoxy)-N-[(1-propylpyrrol-3-yl)methyl]ethanamine has a molecular weight of 246.30 g/mol, XLogP of 2.27, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroethoxy)-N-[(1-propylpyrrol-3-yl)methyl]ethanamine is sourced from PubChem (CID 103527742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).