3,3,3-trifluoro-2-[(pyrrol-1-ylamino)methyl]propanenitrile

C8H8F3N3 — CID 103367378

IUPAC3,3,3-trifluoro-2-[(pyrrol-1-ylamino)methyl]propanenitrile
SMILESN#CC(CNn1cccc1)C(F)(F)F
InChIInChI=1S/C8H8F3N3/c9-8(10,11)7(5-12)6-13-14-3-1-2-4-14/h1-4,7,13H,6H2
InChIKeyLDGVWZIIGFGNCS-UHFFFAOYSA-N
MW203.17 g/mol
LogP1.73
Rot. Bonds3

About 3,3,3-trifluoro-2-[(pyrrol-1-ylamino)methyl]propanenitrile

3,3,3-trifluoro-2-[(pyrrol-1-ylamino)methyl]propanenitrile (PubChem CID 103367378) has the molecular formula C8H8F3N3 and a molecular weight of 203.17 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(pyrrol-1-ylamino)methyl]propanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(pyrrol-1-ylamino)methyl]propanenitrile
PubChem CID103367378
Molecular FormulaC8H8F3N3
Molecular Weight203.17 g/mol
Exact Mass203.07
IUPAC Name3,3,3-trifluoro-2-[(pyrrol-1-ylamino)methyl]propanenitrile
SMILESN#CC(CNn1cccc1)C(F)(F)F
InChIInChI=1S/C8H8F3N3/c9-8(10,11)7(5-12)6-13-14-3-1-2-4-14/h1-4,7,13H,6H2
InChIKeyLDGVWZIIGFGNCS-UHFFFAOYSA-N
XLogP1.73
TPSA40.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.17
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-methyl-1H-pyrrol-1-amine
CID 14232103
2,2-difluoro-N-pyrrol-1-ylacetamide
CID 130778264
N'-cyano-N-pyrrol-1-ylmethanimidamide
CID 162416403
N-pyrrol-1-yl-1-(2,2,2-trifluoroethyl)piperidin-4-amine
CID 79090210
N-[2-(trifluoromethyl)cyclohexyl]pyrrol-1-amine
CID 79090327
N-[3-(trifluoromethyl)cyclohexyl]pyrrol-1-amine
CID 79090480
N-[4-(trifluoromethyl)cyclohexyl]pyrrol-1-amine
CID 79090688
N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-1-amine
CID 79100097
1,1,1-Trifluoro-3-(pyrrol-1-ylamino)propan-2-ol
CID 79100825
N-(3,3,3-trifluoropropyl)pyrrol-1-amine
CID 79101147
N-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-1-amine
CID 79101337
N-[2-(trifluoromethoxy)ethyl]pyrrol-1-amine
CID 79101346

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(pyrrol-1-ylamino)methyl]propanenitrile?
The IUPAC name of 3,3,3-trifluoro-2-[(pyrrol-1-ylamino)methyl]propanenitrile (CID 103367378) is 3,3,3-trifluoro-2-[(pyrrol-1-ylamino)methyl]propanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2-[(pyrrol-1-ylamino)methyl]propanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2-[(pyrrol-1-ylamino)methyl]propanenitrile is N#CC(CNn1cccc1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(pyrrol-1-ylamino)methyl]propanenitrile?
The InChIKey is LDGVWZIIGFGNCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N3/c9-8(10,11)7(5-12)6-13-14-3-1-2-4-14/h1-4,7,13H,6H2.
What are the key properties of 3,3,3-trifluoro-2-[(pyrrol-1-ylamino)methyl]propanenitrile?
3,3,3-trifluoro-2-[(pyrrol-1-ylamino)methyl]propanenitrile has a molecular weight of 203.17 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(pyrrol-1-ylamino)methyl]propanenitrile is sourced from PubChem (CID 103367378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).