4-(2-chloro-4-fluorophenyl)-2-propan-2-yloxybenzonitrile

C16H13ClFNO — CID 175684104

IUPAC4-(2-chloro-4-fluorophenyl)-2-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1cc(-c2ccc(F)cc2Cl)ccc1C#N
InChIInChI=1S/C16H13ClFNO/c1-10(2)20-16-7-11(3-4-12(16)9-19)14-6-5-13(18)8-15(14)17/h3-8,10H,1-2H3
InChIKeyOZLUSWGQDDPKNF-UHFFFAOYSA-N
MW289.74 g/mol
LogP4.80
Rot. Bonds3

About 4-(2-chloro-4-fluorophenyl)-2-propan-2-yloxybenzonitrile

4-(2-chloro-4-fluorophenyl)-2-propan-2-yloxybenzonitrile (PubChem CID 175684104) has the molecular formula C16H13ClFNO and a molecular weight of 289.74 g/mol. Its IUPAC name is 4-(2-chloro-4-fluorophenyl)-2-propan-2-yloxybenzonitrile.

Molecular Properties

Compound Name4-(2-chloro-4-fluorophenyl)-2-propan-2-yloxybenzonitrile
PubChem CID175684104
Molecular FormulaC16H13ClFNO
Molecular Weight289.74 g/mol
Exact Mass289.07
IUPAC Name4-(2-chloro-4-fluorophenyl)-2-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1cc(-c2ccc(F)cc2Cl)ccc1C#N
InChIInChI=1S/C16H13ClFNO/c1-10(2)20-16-7-11(3-4-12(16)9-19)14-6-5-13(18)8-15(14)17/h3-8,10H,1-2H3
InChIKeyOZLUSWGQDDPKNF-UHFFFAOYSA-N
XLogP4.80
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.74
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2-chlorophenyl)-2-propan-2-yloxybenzonitrile
CID 175684094
4-(2-fluorophenyl)-2-propan-2-yloxybenzonitrile
CID 175684093
5-(3-chloro-2-fluorophenyl)-2-propan-2-yloxybenzonitrile
CID 175684025
5-(3-fluorophenyl)-2-propan-2-yloxybenzonitrile
CID 175684040
2-(difluoromethoxy)-4-(4-fluorophenyl)benzonitrile
CID 175686576
5-(4-chlorophenyl)-2-propan-2-yloxybenzonitrile
CID 175684056
2-(difluoromethoxy)-4-fluorobenzonitrile
CID 59295388
5-(2,4-dimethylphenyl)-2-propan-2-yloxybenzonitrile
CID 175684018
2-[5-(2-chloro-4-fluorophenyl)-2-methoxyphenyl]acetonitrile
CID 175670265
4-amino-2-propan-2-yloxybenzonitrile
CID 131557509
5-(3-chlorophenyl)-2-propan-2-yloxybenzonitrile
CID 175684041
4,5-di(propan-2-yloxy)benzene-1,2-dicarbonitrile
CID 141478282

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-fluorophenyl)-2-propan-2-yloxybenzonitrile?
The IUPAC name of 4-(2-chloro-4-fluorophenyl)-2-propan-2-yloxybenzonitrile (CID 175684104) is 4-(2-chloro-4-fluorophenyl)-2-propan-2-yloxybenzonitrile.
What is the SMILES notation for 4-(2-chloro-4-fluorophenyl)-2-propan-2-yloxybenzonitrile?
The canonical SMILES for 4-(2-chloro-4-fluorophenyl)-2-propan-2-yloxybenzonitrile is CC(C)Oc1cc(-c2ccc(F)cc2Cl)ccc1C#N.
What is the InChIKey of 4-(2-chloro-4-fluorophenyl)-2-propan-2-yloxybenzonitrile?
The InChIKey is OZLUSWGQDDPKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFNO/c1-10(2)20-16-7-11(3-4-12(16)9-19)14-6-5-13(18)8-15(14)17/h3-8,10H,1-2H3.
What are the key properties of 4-(2-chloro-4-fluorophenyl)-2-propan-2-yloxybenzonitrile?
4-(2-chloro-4-fluorophenyl)-2-propan-2-yloxybenzonitrile has a molecular weight of 289.74 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-fluorophenyl)-2-propan-2-yloxybenzonitrile is sourced from PubChem (CID 175684104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).