1-(4,4,4-trifluorobutyl)pyrrolidine-2-carbonitrile

C9H13F3N2 — CID 115513921

IUPAC1-(4,4,4-trifluorobutyl)pyrrolidine-2-carbonitrile
SMILESN#CC1CCCN1CCCC(F)(F)F
InChIInChI=1S/C9H13F3N2/c10-9(11,12)4-2-6-14-5-1-3-8(14)7-13/h8H,1-6H2
InChIKeyPJXNDBHICVTWCJ-UHFFFAOYSA-N
MW206.21 g/mol
LogP2.32
Rot. Bonds3

About 1-(4,4,4-trifluorobutyl)pyrrolidine-2-carbonitrile

1-(4,4,4-trifluorobutyl)pyrrolidine-2-carbonitrile (PubChem CID 115513921) has the molecular formula C9H13F3N2 and a molecular weight of 206.21 g/mol. Its IUPAC name is 1-(4,4,4-trifluorobutyl)pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name1-(4,4,4-trifluorobutyl)pyrrolidine-2-carbonitrile
PubChem CID115513921
Molecular FormulaC9H13F3N2
Molecular Weight206.21 g/mol
Exact Mass206.10
IUPAC Name1-(4,4,4-trifluorobutyl)pyrrolidine-2-carbonitrile
SMILESN#CC1CCCN1CCCC(F)(F)F
InChIInChI=1S/C9H13F3N2/c10-9(11,12)4-2-6-14-5-1-3-8(14)7-13/h8H,1-6H2
InChIKeyPJXNDBHICVTWCJ-UHFFFAOYSA-N
XLogP2.32
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.21
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4,4,4-trifluorobutyl)piperidine-3-carbonitrile
CID 115513923
1-pent-3-ynylpyrrolidine-2-carbonitrile
CID 104807705
N'-hydroxy-1-(4,4,4-trifluorobutyl)pyrrolidine-2-carboximidamide
CID 115514096
1-[3-(oxolan-2-yl)propyl]piperidine-2-carbonitrile
CID 65161314
1-[1-(4,4,4-trifluorobutyl)piperidin-2-yl]ethanone
CID 115513976
1-(trimethylsilylmethyl)piperidine-2-carbonitrile
CID 101060523
2-[(2S)-2-cyanopyrrolidin-1-yl]acetyl bromide
CID 141050137
2,2-dimethyl-5-[2-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-1-yl]pentanenitrile
CID 75423749
3-[1-(4,4,4-trifluorobutyl)piperidin-2-yl]propanoic acid
CID 113326572
2-[1-(4,4,4-trifluorobutyl)piperidin-2-yl]cyclopentan-1-one
CID 115513982
1-(3,3,3-trifluoropropyl)pyrrolidine-2-carbaldehyde
CID 84665895
2-(3,3,3-trifluoropropyl)-2-azabicyclo[4.1.0]heptane
CID 130608809

Frequently Asked Questions

What is the IUPAC name of 1-(4,4,4-trifluorobutyl)pyrrolidine-2-carbonitrile?
The IUPAC name of 1-(4,4,4-trifluorobutyl)pyrrolidine-2-carbonitrile (CID 115513921) is 1-(4,4,4-trifluorobutyl)pyrrolidine-2-carbonitrile.
What is the SMILES notation for 1-(4,4,4-trifluorobutyl)pyrrolidine-2-carbonitrile?
The canonical SMILES for 1-(4,4,4-trifluorobutyl)pyrrolidine-2-carbonitrile is N#CC1CCCN1CCCC(F)(F)F.
What is the InChIKey of 1-(4,4,4-trifluorobutyl)pyrrolidine-2-carbonitrile?
The InChIKey is PJXNDBHICVTWCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2/c10-9(11,12)4-2-6-14-5-1-3-8(14)7-13/h8H,1-6H2.
What are the key properties of 1-(4,4,4-trifluorobutyl)pyrrolidine-2-carbonitrile?
1-(4,4,4-trifluorobutyl)pyrrolidine-2-carbonitrile has a molecular weight of 206.21 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4,4-trifluorobutyl)pyrrolidine-2-carbonitrile is sourced from PubChem (CID 115513921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).