1-[1-(2,2-difluoro-2-phenylethyl)pyrrol-3-yl]-N-methylpropan-1-amine

C16H20F2N2 — CID 116790177

IUPAC1-[1-(2,2-difluoro-2-phenylethyl)pyrrol-3-yl]-N-methylpropan-1-amine
SMILESCCC(NC)c1ccn(CC(F)(F)c2ccccc2)c1
InChIInChI=1S/C16H20F2N2/c1-3-15(19-2)13-9-10-20(11-13)12-16(17,18)14-7-5-4-6-8-14/h4-11,15,19H,3,12H2,1-2H3
InChIKeyPZGSHFJEWPKQIQ-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.95
Rot. Bonds6

About 1-[1-(2,2-difluoro-2-phenylethyl)pyrrol-3-yl]-N-methylpropan-1-amine

1-[1-(2,2-difluoro-2-phenylethyl)pyrrol-3-yl]-N-methylpropan-1-amine (PubChem CID 116790177) has the molecular formula C16H20F2N2 and a molecular weight of 278.35 g/mol. Its IUPAC name is 1-[1-(2,2-difluoro-2-phenylethyl)pyrrol-3-yl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name1-[1-(2,2-difluoro-2-phenylethyl)pyrrol-3-yl]-N-methylpropan-1-amine
PubChem CID116790177
Molecular FormulaC16H20F2N2
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name1-[1-(2,2-difluoro-2-phenylethyl)pyrrol-3-yl]-N-methylpropan-1-amine
SMILESCCC(NC)c1ccn(CC(F)(F)c2ccccc2)c1
InChIInChI=1S/C16H20F2N2/c1-3-15(19-2)13-9-10-20(11-13)12-16(17,18)14-7-5-4-6-8-14/h4-11,15,19H,3,12H2,1-2H3
InChIKeyPZGSHFJEWPKQIQ-UHFFFAOYSA-N
XLogP3.95
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-methyl-1-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-3-yl]propan-1-amine
CID 79109475
1-[1-(2,2-difluoro-2-phenylethyl)pyrrol-3-yl]butan-1-ol
CID 116790132
2-[3-[1-(methylamino)propyl]pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 79105506
N-methyl-1-[1-[(4-methylphenyl)methyl]pyrrol-3-yl]propan-1-amine
CID 79105497
N-(2-fluorophenyl)-2-[3-[1-(methylamino)propyl]pyrrol-1-yl]acetamide
CID 79109479
1-[1-[(3,5-dimethylphenyl)methyl]pyrrol-3-yl]-N-methylpropan-1-amine
CID 79105423
1-[1-(2,2-difluoro-2-phenylethyl)pyrrol-2-yl]-N-methylethanamine
CID 116790170
N,2-dimethyl-1-[1-(2,2,2-trifluoroethyl)pyrrol-3-yl]propan-1-amine
CID 79097299
N-methyl-1-[1-[2-(2-methylpropoxy)ethyl]pyrrol-3-yl]propan-1-amine
CID 106455332
1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrol-3-yl]-N-methylpropan-1-amine
CID 106265038
1-[1-[(5-fluoro-3-pyridinyl)methyl]pyrrol-3-yl]-N-methylpropan-1-amine
CID 114084623
1-[1-[(4-chloro-3-fluorophenyl)methyl]pyrrol-3-yl]-N-methylpropan-1-amine
CID 107883348

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,2-difluoro-2-phenylethyl)pyrrol-3-yl]-N-methylpropan-1-amine?
The IUPAC name of 1-[1-(2,2-difluoro-2-phenylethyl)pyrrol-3-yl]-N-methylpropan-1-amine (CID 116790177) is 1-[1-(2,2-difluoro-2-phenylethyl)pyrrol-3-yl]-N-methylpropan-1-amine.
What is the SMILES notation for 1-[1-(2,2-difluoro-2-phenylethyl)pyrrol-3-yl]-N-methylpropan-1-amine?
The canonical SMILES for 1-[1-(2,2-difluoro-2-phenylethyl)pyrrol-3-yl]-N-methylpropan-1-amine is CCC(NC)c1ccn(CC(F)(F)c2ccccc2)c1.
What is the InChIKey of 1-[1-(2,2-difluoro-2-phenylethyl)pyrrol-3-yl]-N-methylpropan-1-amine?
The InChIKey is PZGSHFJEWPKQIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2N2/c1-3-15(19-2)13-9-10-20(11-13)12-16(17,18)14-7-5-4-6-8-14/h4-11,15,19H,3,12H2,1-2H3.
What are the key properties of 1-[1-(2,2-difluoro-2-phenylethyl)pyrrol-3-yl]-N-methylpropan-1-amine?
1-[1-(2,2-difluoro-2-phenylethyl)pyrrol-3-yl]-N-methylpropan-1-amine has a molecular weight of 278.35 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,2-difluoro-2-phenylethyl)pyrrol-3-yl]-N-methylpropan-1-amine is sourced from PubChem (CID 116790177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).