5-(3-chloro-4-fluorophenoxy)pentanenitrile

C11H11ClFNO — CID 60673566

IUPAC5-(3-chloro-4-fluorophenoxy)pentanenitrile
SMILESN#CCCCCOc1ccc(F)c(Cl)c1
InChIInChI=1S/C11H11ClFNO/c12-10-8-9(4-5-11(10)13)15-7-3-1-2-6-14/h4-5,8H,1-3,7H2
InChIKeyJJCDTYBQLUWXTQ-UHFFFAOYSA-N
MW227.67 g/mol
LogP3.55
Rot. Bonds5

About 5-(3-chloro-4-fluorophenoxy)pentanenitrile

5-(3-chloro-4-fluorophenoxy)pentanenitrile (PubChem CID 60673566) has the molecular formula C11H11ClFNO and a molecular weight of 227.67 g/mol. Its IUPAC name is 5-(3-chloro-4-fluorophenoxy)pentanenitrile.

Molecular Properties

Compound Name5-(3-chloro-4-fluorophenoxy)pentanenitrile
PubChem CID60673566
Molecular FormulaC11H11ClFNO
Molecular Weight227.67 g/mol
Exact Mass227.05
IUPAC Name5-(3-chloro-4-fluorophenoxy)pentanenitrile
SMILESN#CCCCCOc1ccc(F)c(Cl)c1
InChIInChI=1S/C11H11ClFNO/c12-10-8-9(4-5-11(10)13)15-7-3-1-2-6-14/h4-5,8H,1-3,7H2
InChIKeyJJCDTYBQLUWXTQ-UHFFFAOYSA-N
XLogP3.55
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.67
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(3-chloro-4-fluorophenoxy)pentan-1-amine
CID 63877786
3-(3-chloro-4-fluorophenoxy)propan-1-amine
CID 60729809
7-[4-[10-[4-(6-cyanohexoxy)phenoxy]decoxy]phenoxy]heptanenitrile
CID 102361526
6-(3,4,5-trifluorophenoxy)hexanenitrile
CID 91656735
5-(2-chloro-6-fluorophenoxy)pentanenitrile
CID 83050668
(3-chloro-4-fluorophenyl) cyanate
CID 122489047
5-(5,6,7,8-tetrahydronaphthalen-2-yloxy)pentanenitrile
CID 54965695
4-[4-[(1R)-1-aminoethyl]-3-fluorophenoxy]butanenitrile
CID 107718107
(3-chloro-4-fluorophenyl) cyanate;ethane
CID 142304559
5-(2,4-difluorophenoxy)pentanenitrile
CID 60772052
N-[2-(3-chloro-4-fluorophenoxy)ethyl]pentan-1-amine
CID 55092971
4-[2-(3-chloro-4-fluorophenoxy)ethyl]aniline
CID 55258225

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-4-fluorophenoxy)pentanenitrile?
The IUPAC name of 5-(3-chloro-4-fluorophenoxy)pentanenitrile (CID 60673566) is 5-(3-chloro-4-fluorophenoxy)pentanenitrile.
What is the SMILES notation for 5-(3-chloro-4-fluorophenoxy)pentanenitrile?
The canonical SMILES for 5-(3-chloro-4-fluorophenoxy)pentanenitrile is N#CCCCCOc1ccc(F)c(Cl)c1.
What is the InChIKey of 5-(3-chloro-4-fluorophenoxy)pentanenitrile?
The InChIKey is JJCDTYBQLUWXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFNO/c12-10-8-9(4-5-11(10)13)15-7-3-1-2-6-14/h4-5,8H,1-3,7H2.
What are the key properties of 5-(3-chloro-4-fluorophenoxy)pentanenitrile?
5-(3-chloro-4-fluorophenoxy)pentanenitrile has a molecular weight of 227.67 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-4-fluorophenoxy)pentanenitrile is sourced from PubChem (CID 60673566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).