3-(fluoromethyl)pent-2-enenitrile

C6H8FN — CID 54193979

IUPAC3-(fluoromethyl)pent-2-enenitrile
SMILESCCC(=CC#N)CF
InChIInChI=1S/C6H8FN/c1-2-6(5-7)3-4-8/h3H,2,5H2,1H3
InChIKeyPKMCLVWJGFLPTQ-UHFFFAOYSA-N
MW113.13 g/mol
LogP1.82
Rot. Bonds2

About 3-(fluoromethyl)pent-2-enenitrile

3-(fluoromethyl)pent-2-enenitrile (PubChem CID 54193979) has the molecular formula C6H8FN and a molecular weight of 113.13 g/mol. Its IUPAC name is 3-(fluoromethyl)pent-2-enenitrile.

Molecular Properties

Compound Name3-(fluoromethyl)pent-2-enenitrile
PubChem CID54193979
Molecular FormulaC6H8FN
Molecular Weight113.13 g/mol
Exact Mass113.06
IUPAC Name3-(fluoromethyl)pent-2-enenitrile
SMILESCCC(=CC#N)CF
InChIInChI=1S/C6H8FN/c1-2-6(5-7)3-4-8/h3H,2,5H2,1H3
InChIKeyPKMCLVWJGFLPTQ-UHFFFAOYSA-N
XLogP1.82
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.13
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

cis-2-Methyl-2-pentenenitrile
CID 5352201
2-Pentenenitrile, 2-methyl-, (2Z)-
CID 5352199
trans-1-Cyano-3-fluorobut-1-ene
CID 10606704
2-Ethylbut-2-enenitrile
CID 53755012
(E)-2-ethylpent-2-enenitrile
CID 5358335
Hex-4-ene-5-carbonitrile
CID 524767
(Z)-2-ethylpent-2-enenitrile
CID 6376679
(Z)-2-Ethyl-2-butenenitrile
CID 11029768
2,4-Dimethyl-2-pentenenitrile, (Z)-
CID 21765888
2,4-Dimethyl-2-pentenenitrile, (E)-
CID 21765889
2,4-Dimethylpent-2-enenitrile
CID 53675753
3-(Fluoromethyl)-4-methylpent-2-enenitrile
CID 53761120

Frequently Asked Questions

What is the IUPAC name of 3-(fluoromethyl)pent-2-enenitrile?
The IUPAC name of 3-(fluoromethyl)pent-2-enenitrile (CID 54193979) is 3-(fluoromethyl)pent-2-enenitrile.
What is the SMILES notation for 3-(fluoromethyl)pent-2-enenitrile?
The canonical SMILES for 3-(fluoromethyl)pent-2-enenitrile is CCC(=CC#N)CF.
What is the InChIKey of 3-(fluoromethyl)pent-2-enenitrile?
The InChIKey is PKMCLVWJGFLPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8FN/c1-2-6(5-7)3-4-8/h3H,2,5H2,1H3.
What are the key properties of 3-(fluoromethyl)pent-2-enenitrile?
3-(fluoromethyl)pent-2-enenitrile has a molecular weight of 113.13 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(fluoromethyl)pent-2-enenitrile is sourced from PubChem (CID 54193979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).