2-(4,4,4-trifluorobutoxy)pyridine-3-carbonitrile

C10H9F3N2O — CID 54400483

IUPAC2-(4,4,4-trifluorobutoxy)pyridine-3-carbonitrile
SMILESN#Cc1cccnc1OCCCC(F)(F)F
InChIInChI=1S/C10H9F3N2O/c11-10(12,13)4-2-6-16-9-8(7-14)3-1-5-15-9/h1,3,5H,2,4,6H2
InChIKeyVNBSRLRFYYLDHE-UHFFFAOYSA-N
MW230.19 g/mol
LogP2.67
Rot. Bonds4

About 2-(4,4,4-trifluorobutoxy)pyridine-3-carbonitrile

2-(4,4,4-trifluorobutoxy)pyridine-3-carbonitrile (PubChem CID 54400483) has the molecular formula C10H9F3N2O and a molecular weight of 230.19 g/mol. Its IUPAC name is 2-(4,4,4-trifluorobutoxy)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(4,4,4-trifluorobutoxy)pyridine-3-carbonitrile
PubChem CID54400483
Molecular FormulaC10H9F3N2O
Molecular Weight230.19 g/mol
Exact Mass230.07
IUPAC Name2-(4,4,4-trifluorobutoxy)pyridine-3-carbonitrile
SMILESN#Cc1cccnc1OCCCC(F)(F)F
InChIInChI=1S/C10H9F3N2O/c11-10(12,13)4-2-6-16-9-8(7-14)3-1-5-15-9/h1,3,5H,2,4,6H2
InChIKeyVNBSRLRFYYLDHE-UHFFFAOYSA-N
XLogP2.67
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.19
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3,3-dimethylbutoxy)pyridine-3-carbonitrile
CID 66231573
2-hexoxypyridine-3-carbonitrile
CID 29001326
3-bromo-2-(4,4,4-trifluorobutoxy)pyridine
CID 82788804
2-(2-butoxyethoxy)pyridine-3-carbonitrile
CID 29001144
2-(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)pyridine-3-carbonitrile
CID 167152493
2-(2-amino-2-methylpropoxy)pyridine-3-carbonitrile
CID 64538428
2-phenylmethoxypyridine-3-carbonitrile
CID 12604511
N-methyl-1-[2-(4,4,4-trifluorobutoxy)-3-pyridinyl]ethanamine
CID 114056754
6-(trifluoromethyl)-2-(3,3,3-trifluoropropoxy)pyridine-3-carbonitrile
CID 82955844
2-[2-(trifluoromethyl)phenoxy]pyridine-3-carbonitrile
CID 24708942
2-(2,2,2-trifluoroethylamino)pyridine-3-carbonitrile
CID 24690844
2-(2,3-dihydroxypropoxy)pyridine-3-carbonitrile
CID 12529033

Frequently Asked Questions

What is the IUPAC name of 2-(4,4,4-trifluorobutoxy)pyridine-3-carbonitrile?
The IUPAC name of 2-(4,4,4-trifluorobutoxy)pyridine-3-carbonitrile (CID 54400483) is 2-(4,4,4-trifluorobutoxy)pyridine-3-carbonitrile.
What is the SMILES notation for 2-(4,4,4-trifluorobutoxy)pyridine-3-carbonitrile?
The canonical SMILES for 2-(4,4,4-trifluorobutoxy)pyridine-3-carbonitrile is N#Cc1cccnc1OCCCC(F)(F)F.
What is the InChIKey of 2-(4,4,4-trifluorobutoxy)pyridine-3-carbonitrile?
The InChIKey is VNBSRLRFYYLDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N2O/c11-10(12,13)4-2-6-16-9-8(7-14)3-1-5-15-9/h1,3,5H,2,4,6H2.
What are the key properties of 2-(4,4,4-trifluorobutoxy)pyridine-3-carbonitrile?
2-(4,4,4-trifluorobutoxy)pyridine-3-carbonitrile has a molecular weight of 230.19 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4,4-trifluorobutoxy)pyridine-3-carbonitrile is sourced from PubChem (CID 54400483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).