2-(4-chloro-3-propan-2-yloxyphenyl)-2-fluoroacetonitrile

C11H11ClFNO — CID 18408341

IUPAC2-(4-chloro-3-propan-2-yloxyphenyl)-2-fluoroacetonitrile
SMILESCC(C)Oc1cc(C(F)C#N)ccc1Cl
InChIInChI=1S/C11H11ClFNO/c1-7(2)15-11-5-8(10(13)6-14)3-4-9(11)12/h3-5,7,10H,1-2H3
InChIKeyIOLWRDIUKAGJIP-UHFFFAOYSA-N
MW227.67 g/mol
LogP3.66
Rot. Bonds3

About 2-(4-chloro-3-propan-2-yloxyphenyl)-2-fluoroacetonitrile

2-(4-chloro-3-propan-2-yloxyphenyl)-2-fluoroacetonitrile (PubChem CID 18408341) has the molecular formula C11H11ClFNO and a molecular weight of 227.67 g/mol. Its IUPAC name is 2-(4-chloro-3-propan-2-yloxyphenyl)-2-fluoroacetonitrile.

Molecular Properties

Compound Name2-(4-chloro-3-propan-2-yloxyphenyl)-2-fluoroacetonitrile
PubChem CID18408341
Molecular FormulaC11H11ClFNO
Molecular Weight227.67 g/mol
Exact Mass227.05
IUPAC Name2-(4-chloro-3-propan-2-yloxyphenyl)-2-fluoroacetonitrile
SMILESCC(C)Oc1cc(C(F)C#N)ccc1Cl
InChIInChI=1S/C11H11ClFNO/c1-7(2)15-11-5-8(10(13)6-14)3-4-9(11)12/h3-5,7,10H,1-2H3
InChIKeyIOLWRDIUKAGJIP-UHFFFAOYSA-N
XLogP3.66
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.67
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-propan-2-yloxyphenyl)-2-fluoroacetonitrile?
The IUPAC name of 2-(4-chloro-3-propan-2-yloxyphenyl)-2-fluoroacetonitrile (CID 18408341) is 2-(4-chloro-3-propan-2-yloxyphenyl)-2-fluoroacetonitrile.
What is the SMILES notation for 2-(4-chloro-3-propan-2-yloxyphenyl)-2-fluoroacetonitrile?
The canonical SMILES for 2-(4-chloro-3-propan-2-yloxyphenyl)-2-fluoroacetonitrile is CC(C)Oc1cc(C(F)C#N)ccc1Cl.
What is the InChIKey of 2-(4-chloro-3-propan-2-yloxyphenyl)-2-fluoroacetonitrile?
The InChIKey is IOLWRDIUKAGJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFNO/c1-7(2)15-11-5-8(10(13)6-14)3-4-9(11)12/h3-5,7,10H,1-2H3.
What are the key properties of 2-(4-chloro-3-propan-2-yloxyphenyl)-2-fluoroacetonitrile?
2-(4-chloro-3-propan-2-yloxyphenyl)-2-fluoroacetonitrile has a molecular weight of 227.67 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-propan-2-yloxyphenyl)-2-fluoroacetonitrile is sourced from PubChem (CID 18408341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).