4-[1,3-dihydroxy-2-(trifluoromethyl)butyl]-2,3,5,6-tetrafluorobenzonitrile

C12H8F7NO2 — CID 169008861

IUPAC4-[1,3-dihydroxy-2-(trifluoromethyl)butyl]-2,3,5,6-tetrafluorobenzonitrile
SMILESCC(O)C(C(O)c1c(F)c(F)c(C#N)c(F)c1F)C(F)(F)F
InChIInChI=1S/C12H8F7NO2/c1-3(21)6(12(17,18)19)11(22)5-9(15)7(13)4(2-20)8(14)10(5)16/h3,6,11,21-22H,1H3
InChIKeyHPOPFPBGARCPJK-UHFFFAOYSA-N
MW331.19 g/mol
LogP2.71
Rot. Bonds3

About 4-[1,3-dihydroxy-2-(trifluoromethyl)butyl]-2,3,5,6-tetrafluorobenzonitrile

4-[1,3-dihydroxy-2-(trifluoromethyl)butyl]-2,3,5,6-tetrafluorobenzonitrile (PubChem CID 169008861) has the molecular formula C12H8F7NO2 and a molecular weight of 331.19 g/mol. Its IUPAC name is 4-[1,3-dihydroxy-2-(trifluoromethyl)butyl]-2,3,5,6-tetrafluorobenzonitrile.

Molecular Properties

Compound Name4-[1,3-dihydroxy-2-(trifluoromethyl)butyl]-2,3,5,6-tetrafluorobenzonitrile
PubChem CID169008861
Molecular FormulaC12H8F7NO2
Molecular Weight331.19 g/mol
Exact Mass331.04
IUPAC Name4-[1,3-dihydroxy-2-(trifluoromethyl)butyl]-2,3,5,6-tetrafluorobenzonitrile
SMILESCC(O)C(C(O)c1c(F)c(F)c(C#N)c(F)c1F)C(F)(F)F
InChIInChI=1S/C12H8F7NO2/c1-3(21)6(12(17,18)19)11(22)5-9(15)7(13)4(2-20)8(14)10(5)16/h3,6,11,21-22H,1H3
InChIKeyHPOPFPBGARCPJK-UHFFFAOYSA-N
XLogP2.71
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.19
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2,5,6-trifluoro-4-propan-2-ylbenzonitrile
CID 123423968
4,4-dimethyl-1-[2,3,5-trifluoro-4,6-bis(trifluoromethyl)phenyl]-2-(trifluoromethyl)pentane-1,3-diol
CID 169008825
2,3,5,6-tetrafluorobenzene-1,4-dicarbonitrile;2,4,5,6-tetrafluorobenzene-1,3-dicarbonitrile
CID 87620295
2,4,6-trifluorobenzene-1,3,5-tricarbonitrile
CID 12745042
2,3,5,6-tetrafluoro-4-(1-isocyano-2-oxopropyl)benzonitrile
CID 159444660
2,3,4-trifluoro-6-propan-2-ylsulfonyl-5-(trifluoromethyl)benzonitrile
CID 171055694
4-amino-5,6-difluoro-2-propan-2-ylbenzene-1,3-dicarbonitrile
CID 88901841
2,3,6-trifluoro-4-[2-(iodomethoxy)-4-methoxypentan-3-yl]-5-methylbenzonitrile
CID 174380097
2,4-difluoro-6-methylbenzene-1,3,5-tricarbonitrile
CID 167515087
copper;4-(2,4-dihydroxypentan-3-yl)-3,5-difluoropyridine-2,6-dicarbonitrile
CID 169008909
4-[cyano-[2-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-[4-(1,1-difluoroethyl)-2,3,5,6-tetrafluorophenyl]methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile
CID 174091107
3-(1-amino-2-hydroxypropyl)-6-(dimethylamino)-2-fluorobenzonitrile
CID 165344807

Frequently Asked Questions

What is the IUPAC name of 4-[1,3-dihydroxy-2-(trifluoromethyl)butyl]-2,3,5,6-tetrafluorobenzonitrile?
The IUPAC name of 4-[1,3-dihydroxy-2-(trifluoromethyl)butyl]-2,3,5,6-tetrafluorobenzonitrile (CID 169008861) is 4-[1,3-dihydroxy-2-(trifluoromethyl)butyl]-2,3,5,6-tetrafluorobenzonitrile.
What is the SMILES notation for 4-[1,3-dihydroxy-2-(trifluoromethyl)butyl]-2,3,5,6-tetrafluorobenzonitrile?
The canonical SMILES for 4-[1,3-dihydroxy-2-(trifluoromethyl)butyl]-2,3,5,6-tetrafluorobenzonitrile is CC(O)C(C(O)c1c(F)c(F)c(C#N)c(F)c1F)C(F)(F)F.
What is the InChIKey of 4-[1,3-dihydroxy-2-(trifluoromethyl)butyl]-2,3,5,6-tetrafluorobenzonitrile?
The InChIKey is HPOPFPBGARCPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F7NO2/c1-3(21)6(12(17,18)19)11(22)5-9(15)7(13)4(2-20)8(14)10(5)16/h3,6,11,21-22H,1H3.
What are the key properties of 4-[1,3-dihydroxy-2-(trifluoromethyl)butyl]-2,3,5,6-tetrafluorobenzonitrile?
4-[1,3-dihydroxy-2-(trifluoromethyl)butyl]-2,3,5,6-tetrafluorobenzonitrile has a molecular weight of 331.19 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,3-dihydroxy-2-(trifluoromethyl)butyl]-2,3,5,6-tetrafluorobenzonitrile is sourced from PubChem (CID 169008861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).