2-propyl-2-(2,4,5-trifluorophenyl)pentanenitrile

C14H16F3N — CID 142700783

IUPAC2-propyl-2-(2,4,5-trifluorophenyl)pentanenitrile
SMILESCCCC(C#N)(CCC)c1cc(F)c(F)cc1F
InChIInChI=1S/C14H16F3N/c1-3-5-14(9-18,6-4-2)10-7-12(16)13(17)8-11(10)15/h7-8H,3-6H2,1-2H3
InChIKeyZTGUNXZSJUMQCQ-UHFFFAOYSA-N
MW255.28 g/mol
LogP4.47
Rot. Bonds5

About 2-propyl-2-(2,4,5-trifluorophenyl)pentanenitrile

2-propyl-2-(2,4,5-trifluorophenyl)pentanenitrile (PubChem CID 142700783) has the molecular formula C14H16F3N and a molecular weight of 255.28 g/mol. Its IUPAC name is 2-propyl-2-(2,4,5-trifluorophenyl)pentanenitrile.

Molecular Properties

Compound Name2-propyl-2-(2,4,5-trifluorophenyl)pentanenitrile
PubChem CID142700783
Molecular FormulaC14H16F3N
Molecular Weight255.28 g/mol
Exact Mass255.12
IUPAC Name2-propyl-2-(2,4,5-trifluorophenyl)pentanenitrile
SMILESCCCC(C#N)(CCC)c1cc(F)c(F)cc1F
InChIInChI=1S/C14H16F3N/c1-3-5-14(9-18,6-4-2)10-7-12(16)13(17)8-11(10)15/h7-8H,3-6H2,1-2H3
InChIKeyZTGUNXZSJUMQCQ-UHFFFAOYSA-N
XLogP4.47
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-chloro-4-fluorophenyl)-2-propylpentanenitrile
CID 63540906
acetonitrile;1,2,4,5-tetrafluorobenzene
CID 155234627
2-ethyl-2-(2-phenylphenyl)pentanenitrile
CID 68777509
(2R)-2-[2-(dimethylamino)ethyl]-2-naphthalen-1-ylpentanenitrile
CID 125482749
2-(2,4-difluorophenyl)-2-methylbutanenitrile
CID 117047762
2,4-difluoro-1-(2-methylpentan-2-yl)benzene
CID 126704363
2-(4-chloro-2,5-difluorophenyl)-2-methylpropanenitrile
CID 84784282
2-propyl-2-pyridin-3-ylpentanenitrile
CID 80522522
(2R)-2-amino-2-(2,5-difluoro-4-methylphenyl)propanenitrile
CID 130714816
2-amino-2-(2,5-difluoro-4-methylphenyl)propanenitrile
CID 130059435
2-(3,4,5-trimethoxyphenyl)-2-[(3,4,5-trimethoxyphenyl)methyl]pentanenitrile
CID 172750472
4-cyano-4-phenylheptanoic acid
CID 13260830

Frequently Asked Questions

What is the IUPAC name of 2-propyl-2-(2,4,5-trifluorophenyl)pentanenitrile?
The IUPAC name of 2-propyl-2-(2,4,5-trifluorophenyl)pentanenitrile (CID 142700783) is 2-propyl-2-(2,4,5-trifluorophenyl)pentanenitrile.
What is the SMILES notation for 2-propyl-2-(2,4,5-trifluorophenyl)pentanenitrile?
The canonical SMILES for 2-propyl-2-(2,4,5-trifluorophenyl)pentanenitrile is CCCC(C#N)(CCC)c1cc(F)c(F)cc1F.
What is the InChIKey of 2-propyl-2-(2,4,5-trifluorophenyl)pentanenitrile?
The InChIKey is ZTGUNXZSJUMQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N/c1-3-5-14(9-18,6-4-2)10-7-12(16)13(17)8-11(10)15/h7-8H,3-6H2,1-2H3.
What are the key properties of 2-propyl-2-(2,4,5-trifluorophenyl)pentanenitrile?
2-propyl-2-(2,4,5-trifluorophenyl)pentanenitrile has a molecular weight of 255.28 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propyl-2-(2,4,5-trifluorophenyl)pentanenitrile is sourced from PubChem (CID 142700783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).