3-[2-fluoro-4-[4-[4-(4-methylcyclohexyl)phenyl]phenyl]phenyl]prop-2-ynenitrile

C28H24FN — CID 54381064

IUPAC3-[2-fluoro-4-[4-[4-(4-methylcyclohexyl)phenyl]phenyl]phenyl]prop-2-ynenitrile
SMILESCC1CCC(c2ccc(-c3ccc(-c4ccc(C#CC#N)c(F)c4)cc3)cc2)CC1
InChIInChI=1S/C28H24FN/c1-20-4-6-21(7-5-20)22-8-10-23(11-9-22)24-12-14-25(15-13-24)27-17-16-26(3-2-18-30)28(29)19-27/h8-17,19-21H,4-7H2,1H3
InChIKeyUZXQGZRPRKBYNK-UHFFFAOYSA-N
MW393.51 g/mol
LogP7.33
Rot. Bonds3

About 3-[2-fluoro-4-[4-[4-(4-methylcyclohexyl)phenyl]phenyl]phenyl]prop-2-ynenitrile

3-[2-fluoro-4-[4-[4-(4-methylcyclohexyl)phenyl]phenyl]phenyl]prop-2-ynenitrile (PubChem CID 54381064) has the molecular formula C28H24FN and a molecular weight of 393.51 g/mol. Its IUPAC name is 3-[2-fluoro-4-[4-[4-(4-methylcyclohexyl)phenyl]phenyl]phenyl]prop-2-ynenitrile.

Molecular Properties

Compound Name3-[2-fluoro-4-[4-[4-(4-methylcyclohexyl)phenyl]phenyl]phenyl]prop-2-ynenitrile
PubChem CID54381064
Molecular FormulaC28H24FN
Molecular Weight393.51 g/mol
Exact Mass393.19
IUPAC Name3-[2-fluoro-4-[4-[4-(4-methylcyclohexyl)phenyl]phenyl]phenyl]prop-2-ynenitrile
SMILESCC1CCC(c2ccc(-c3ccc(-c4ccc(C#CC#N)c(F)c4)cc3)cc2)CC1
InChIInChI=1S/C28H24FN/c1-20-4-6-21(7-5-20)22-8-10-23(11-9-22)24-12-14-25(15-13-24)27-17-16-26(3-2-18-30)28(29)19-27/h8-17,19-21H,4-7H2,1H3
InChIKeyUZXQGZRPRKBYNK-UHFFFAOYSA-N
XLogP7.33
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.51
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,2-difluoro-4-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]benzene
CID 22886833
3-[2-fluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]prop-2-ynenitrile
CID 22967474
2-fluoro-1-methoxy-4-[4-(4-methylcyclohexyl)phenyl]benzene
CID 144809449
2-fluoro-1-(4-methylcyclohexyl)-4-[4-(4-methylcyclohexyl)phenyl]benzene;methane;molecular hydrogen
CID 158317433
1,2,3-trifluoro-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]benzene
CID 157263040
1-(4-ethynylphenyl)-2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]benzene
CID 89374985
2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]-1-(2-methylpropoxy)benzene
CID 144809398
1-[4-[3-fluoro-4-(4-methylphenyl)phenyl]phenyl]-4-methylcycloheptane
CID 123946617
1-fluoro-2,3-dimethyl-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]benzene
CID 143209910
S-[4-[3-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]phenyl]thiohydroxylamine
CID 145312714
2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]-1-(4-propylcyclohexyl)benzene
CID 54571988
2,6-diiodo-4-[4-(4-methylcyclohexyl)phenyl]benzonitrile
CID 130443697

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-[4-[4-(4-methylcyclohexyl)phenyl]phenyl]phenyl]prop-2-ynenitrile?
The IUPAC name of 3-[2-fluoro-4-[4-[4-(4-methylcyclohexyl)phenyl]phenyl]phenyl]prop-2-ynenitrile (CID 54381064) is 3-[2-fluoro-4-[4-[4-(4-methylcyclohexyl)phenyl]phenyl]phenyl]prop-2-ynenitrile.
What is the SMILES notation for 3-[2-fluoro-4-[4-[4-(4-methylcyclohexyl)phenyl]phenyl]phenyl]prop-2-ynenitrile?
The canonical SMILES for 3-[2-fluoro-4-[4-[4-(4-methylcyclohexyl)phenyl]phenyl]phenyl]prop-2-ynenitrile is CC1CCC(c2ccc(-c3ccc(-c4ccc(C#CC#N)c(F)c4)cc3)cc2)CC1.
What is the InChIKey of 3-[2-fluoro-4-[4-[4-(4-methylcyclohexyl)phenyl]phenyl]phenyl]prop-2-ynenitrile?
The InChIKey is UZXQGZRPRKBYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN/c1-20-4-6-21(7-5-20)22-8-10-23(11-9-22)24-12-14-25(15-13-24)27-17-16-26(3-2-18-30)28(29)19-27/h8-17,19-21H,4-7H2,1H3.
What are the key properties of 3-[2-fluoro-4-[4-[4-(4-methylcyclohexyl)phenyl]phenyl]phenyl]prop-2-ynenitrile?
3-[2-fluoro-4-[4-[4-(4-methylcyclohexyl)phenyl]phenyl]phenyl]prop-2-ynenitrile has a molecular weight of 393.51 g/mol, XLogP of 7.33, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-[4-[4-(4-methylcyclohexyl)phenyl]phenyl]phenyl]prop-2-ynenitrile is sourced from PubChem (CID 54381064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).