4-[3-fluoro-4-(3-iodopropoxy)phenyl]benzonitrile

C16H13FINO — CID 131868826

IUPAC4-[3-fluoro-4-(3-iodopropoxy)phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(OCCCI)c(F)c2)cc1
InChIInChI=1S/C16H13FINO/c17-15-10-14(6-7-16(15)20-9-1-8-18)13-4-2-12(11-19)3-5-13/h2-7,10H,1,8-9H2
InChIKeyQAMULJVBOYAVDK-UHFFFAOYSA-N
MW381.19 g/mol
LogP4.57
Rot. Bonds5

About 4-[3-fluoro-4-(3-iodopropoxy)phenyl]benzonitrile

4-[3-fluoro-4-(3-iodopropoxy)phenyl]benzonitrile (PubChem CID 131868826) has the molecular formula C16H13FINO and a molecular weight of 381.19 g/mol. Its IUPAC name is 4-[3-fluoro-4-(3-iodopropoxy)phenyl]benzonitrile.

Molecular Properties

Compound Name4-[3-fluoro-4-(3-iodopropoxy)phenyl]benzonitrile
PubChem CID131868826
Molecular FormulaC16H13FINO
Molecular Weight381.19 g/mol
Exact Mass381.00
IUPAC Name4-[3-fluoro-4-(3-iodopropoxy)phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(OCCCI)c(F)c2)cc1
InChIInChI=1S/C16H13FINO/c17-15-10-14(6-7-16(15)20-9-1-8-18)13-4-2-12(11-19)3-5-13/h2-7,10H,1,8-9H2
InChIKeyQAMULJVBOYAVDK-UHFFFAOYSA-N
XLogP4.57
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.19
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-Benzyloxybenzonitrile
CID 561371
4'-(Pentyloxy)(1,1'-biphenyl)-4-carbonitrile
CID 104171
(1,1'-Biphenyl)-4-carbonitrile, 4'-(heptyloxy)-
CID 104172
(1,1'-Biphenyl)-4-carbonitrile, 4'-propoxy-
CID 104291
(1,1'-Biphenyl)-4-carbonitrile, 4'-butoxy-
CID 104292
[1,1'-Biphenyl]-4-carbonitrile, 4'-methoxy-
CID 93892
[1,1'-Biphenyl]-4-carbonitrile, 4'-(octyloxy)-
CID 104173
(1,1'-Biphenyl)-4-carbonitrile, 4'-(hexyloxy)-
CID 162465
[1,1'-Biphenyl]-4-carbonitrile, 4'-ethoxy-
CID 93893
4-(Benzyloxy)Phthalonitrile
CID 15569251
3-(Benzyloxy)benzonitrile
CID 561329
1-(Tert-butyl)-4-((4-iodobenzyl)oxy)benzene
CID 65489139

Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-4-(3-iodopropoxy)phenyl]benzonitrile?
The IUPAC name of 4-[3-fluoro-4-(3-iodopropoxy)phenyl]benzonitrile (CID 131868826) is 4-[3-fluoro-4-(3-iodopropoxy)phenyl]benzonitrile.
What is the SMILES notation for 4-[3-fluoro-4-(3-iodopropoxy)phenyl]benzonitrile?
The canonical SMILES for 4-[3-fluoro-4-(3-iodopropoxy)phenyl]benzonitrile is N#Cc1ccc(-c2ccc(OCCCI)c(F)c2)cc1.
What is the InChIKey of 4-[3-fluoro-4-(3-iodopropoxy)phenyl]benzonitrile?
The InChIKey is QAMULJVBOYAVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FINO/c17-15-10-14(6-7-16(15)20-9-1-8-18)13-4-2-12(11-19)3-5-13/h2-7,10H,1,8-9H2.
What are the key properties of 4-[3-fluoro-4-(3-iodopropoxy)phenyl]benzonitrile?
4-[3-fluoro-4-(3-iodopropoxy)phenyl]benzonitrile has a molecular weight of 381.19 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-4-(3-iodopropoxy)phenyl]benzonitrile is sourced from PubChem (CID 131868826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).