5-(3-chloro-2-fluorophenyl)-2-propan-2-yloxybenzonitrile

C16H13ClFNO — CID 175684025

IUPAC5-(3-chloro-2-fluorophenyl)-2-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1ccc(-c2cccc(Cl)c2F)cc1C#N
InChIInChI=1S/C16H13ClFNO/c1-10(2)20-15-7-6-11(8-12(15)9-19)13-4-3-5-14(17)16(13)18/h3-8,10H,1-2H3
InChIKeyRYJYPNXGUPHVEV-UHFFFAOYSA-N
MW289.74 g/mol
LogP4.80
Rot. Bonds3

About 5-(3-chloro-2-fluorophenyl)-2-propan-2-yloxybenzonitrile

5-(3-chloro-2-fluorophenyl)-2-propan-2-yloxybenzonitrile (PubChem CID 175684025) has the molecular formula C16H13ClFNO and a molecular weight of 289.74 g/mol. Its IUPAC name is 5-(3-chloro-2-fluorophenyl)-2-propan-2-yloxybenzonitrile.

Molecular Properties

Compound Name5-(3-chloro-2-fluorophenyl)-2-propan-2-yloxybenzonitrile
PubChem CID175684025
Molecular FormulaC16H13ClFNO
Molecular Weight289.74 g/mol
Exact Mass289.07
IUPAC Name5-(3-chloro-2-fluorophenyl)-2-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1ccc(-c2cccc(Cl)c2F)cc1C#N
InChIInChI=1S/C16H13ClFNO/c1-10(2)20-15-7-6-11(8-12(15)9-19)13-4-3-5-14(17)16(13)18/h3-8,10H,1-2H3
InChIKeyRYJYPNXGUPHVEV-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
5-(3-chlorophenyl)-2-propan-2-yloxybenzonitrile
CID 175684041
5-(3-fluorophenyl)-2-propan-2-yloxybenzonitrile
CID 175684040
5-(4-chlorophenyl)-2-propan-2-yloxybenzonitrile
CID 175684056
4-(2-fluorophenyl)-2-propan-2-yloxybenzonitrile
CID 175684093
4-(2-chloro-4-fluorophenyl)-2-propan-2-yloxybenzonitrile
CID 175684104
5-(2,4-dimethylphenyl)-2-propan-2-yloxybenzonitrile
CID 175684018
2-[5-(3-chloro-2-fluorophenyl)-2-methoxyphenyl]acetonitrile
CID 175670273
4,5-di(propan-2-yloxy)benzene-1,2-dicarbonitrile
CID 141478282
4-(2-methoxyphenyl)benzene-1,2-dicarbonitrile
CID 15889206
5-(5-bromothiophen-2-yl)-2-propan-2-yloxybenzonitrile
CID 58367148
5-(disulfanyl)-2-propan-2-yloxybenzonitrile
CID 123603788

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-2-fluorophenyl)-2-propan-2-yloxybenzonitrile?
The IUPAC name of 5-(3-chloro-2-fluorophenyl)-2-propan-2-yloxybenzonitrile (CID 175684025) is 5-(3-chloro-2-fluorophenyl)-2-propan-2-yloxybenzonitrile.
What is the SMILES notation for 5-(3-chloro-2-fluorophenyl)-2-propan-2-yloxybenzonitrile?
The canonical SMILES for 5-(3-chloro-2-fluorophenyl)-2-propan-2-yloxybenzonitrile is CC(C)Oc1ccc(-c2cccc(Cl)c2F)cc1C#N.
What is the InChIKey of 5-(3-chloro-2-fluorophenyl)-2-propan-2-yloxybenzonitrile?
The InChIKey is RYJYPNXGUPHVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFNO/c1-10(2)20-15-7-6-11(8-12(15)9-19)13-4-3-5-14(17)16(13)18/h3-8,10H,1-2H3.
What are the key properties of 5-(3-chloro-2-fluorophenyl)-2-propan-2-yloxybenzonitrile?
5-(3-chloro-2-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 5-(3-chloro-2-fluorophenyl)-2-propan-2-yloxybenzonitrile is sourced from PubChem (CID 175684025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).