4-(4-hydroxypentoxy)-2-(trifluoromethyl)benzonitrile

C13H14F3NO2 — CID 11448692

IUPAC4-(4-hydroxypentoxy)-2-(trifluoromethyl)benzonitrile
SMILESCC(O)CCCOc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C13H14F3NO2/c1-9(18)3-2-6-19-11-5-4-10(8-17)12(7-11)13(14,15)16/h4-5,7,9,18H,2-3,6H2,1H3
InChIKeyKTEXGIWQRZGIBU-UHFFFAOYSA-N
MW273.25 g/mol
LogP3.12
Rot. Bonds5

About 4-(4-hydroxypentoxy)-2-(trifluoromethyl)benzonitrile

4-(4-hydroxypentoxy)-2-(trifluoromethyl)benzonitrile (PubChem CID 11448692) has the molecular formula C13H14F3NO2 and a molecular weight of 273.25 g/mol. Its IUPAC name is 4-(4-hydroxypentoxy)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(4-hydroxypentoxy)-2-(trifluoromethyl)benzonitrile
PubChem CID11448692
Molecular FormulaC13H14F3NO2
Molecular Weight273.25 g/mol
Exact Mass273.10
IUPAC Name4-(4-hydroxypentoxy)-2-(trifluoromethyl)benzonitrile
SMILESCC(O)CCCOc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C13H14F3NO2/c1-9(18)3-2-6-19-11-5-4-10(8-17)12(7-11)13(14,15)16/h4-5,7,9,18H,2-3,6H2,1H3
InChIKeyKTEXGIWQRZGIBU-UHFFFAOYSA-N
XLogP3.12
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[4-cyano-3-(trifluoromethyl)phenoxy]propoxy]-2-(trifluoromethyl)benzonitrile
CID 11546106
4-[5-[4-cyano-3-(trifluoromethyl)phenoxy]pentoxy]-2-(trifluoromethyl)benzonitrile
CID 11517854
4-[5-[4-cyano-3-(trifluoromethyl)phenoxy]hexoxy]-2-(trifluoromethyl)benzonitrile
CID 11662506
4-(3-methoxypropoxy)-2-(trifluoromethyl)benzonitrile
CID 54936581
4-(2-hydroxyethoxy)-2-(trifluoromethyl)benzonitrile
CID 43138569
4-(4,4,4-trifluorobutoxy)-2-(trifluoromethyl)benzonitrile
CID 82788933
4-[2-(dimethylamino)ethoxy]-2-(trifluoromethyl)benzonitrile
CID 61102092
4-(2-pyrrolidin-1-ylethoxy)-2-(trifluoromethyl)benzonitrile
CID 61104600
4-[4-[4-methanimidoyl-3-(trifluoromethyl)phenoxy]butan-2-yloxy]-2-(trifluoromethyl)benzonitrile
CID 162581453
4-[4-(6-methyl-2-pyridinyl)butoxy]-2-(trifluoromethyl)benzonitrile
CID 69111003
ethyl 2-[4-cyano-3-(trifluoromethyl)phenoxy]-7-methoxy-4-methylheptanoate
CID 90849028
4-[(2S)-1-methoxy-3-phenoxypropan-2-yl]oxy-2-(trifluoromethyl)benzonitrile
CID 11681847

Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxypentoxy)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(4-hydroxypentoxy)-2-(trifluoromethyl)benzonitrile (CID 11448692) is 4-(4-hydroxypentoxy)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(4-hydroxypentoxy)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(4-hydroxypentoxy)-2-(trifluoromethyl)benzonitrile is CC(O)CCCOc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-(4-hydroxypentoxy)-2-(trifluoromethyl)benzonitrile?
The InChIKey is KTEXGIWQRZGIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO2/c1-9(18)3-2-6-19-11-5-4-10(8-17)12(7-11)13(14,15)16/h4-5,7,9,18H,2-3,6H2,1H3.
What are the key properties of 4-(4-hydroxypentoxy)-2-(trifluoromethyl)benzonitrile?
4-(4-hydroxypentoxy)-2-(trifluoromethyl)benzonitrile has a molecular weight of 273.25 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxypentoxy)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 11448692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).