(Z,2Z)-2-(4-fluorocyclohexa-2,4-dien-1-ylidene)-6,6-dimethyl-5-methylidenehept-3-enenitrile

C16H18FN — CID 146653831

IUPAC(Z,2Z)-2-(4-fluorocyclohexa-2,4-dien-1-ylidene)-6,6-dimethyl-5-methylidenehept-3-enenitrile
SMILESC=C(/C=C\C(C#N)=C1\C=CC(F)=CC1)C(C)(C)C
InChIInChI=1S/C16H18FN/c1-12(16(2,3)4)5-6-14(11-18)13-7-9-15(17)10-8-13/h5-7,9-10H,1,8H2,2-4H3/b6-5-,14-13+
InChIKeyBUQGTHXRDHHCHH-MWWMLPTASA-N
MW243.32 g/mol
LogP4.78
Rot. Bonds2

About (Z,2Z)-2-(4-fluorocyclohexa-2,4-dien-1-ylidene)-6,6-dimethyl-5-methylidenehept-3-enenitrile

(Z,2Z)-2-(4-fluorocyclohexa-2,4-dien-1-ylidene)-6,6-dimethyl-5-methylidenehept-3-enenitrile (PubChem CID 146653831) has the molecular formula C16H18FN and a molecular weight of 243.32 g/mol. Its IUPAC name is (Z,2Z)-2-(4-fluorocyclohexa-2,4-dien-1-ylidene)-6,6-dimethyl-5-methylidenehept-3-enenitrile.

Molecular Properties

Compound Name(Z,2Z)-2-(4-fluorocyclohexa-2,4-dien-1-ylidene)-6,6-dimethyl-5-methylidenehept-3-enenitrile
PubChem CID146653831
Molecular FormulaC16H18FN
Molecular Weight243.32 g/mol
Exact Mass243.14
IUPAC Name(Z,2Z)-2-(4-fluorocyclohexa-2,4-dien-1-ylidene)-6,6-dimethyl-5-methylidenehept-3-enenitrile
SMILESC=C(/C=C\C(C#N)=C1\C=CC(F)=CC1)C(C)(C)C
InChIInChI=1S/C16H18FN/c1-12(16(2,3)4)5-6-14(11-18)13-7-9-15(17)10-8-13/h5-7,9-10H,1,8H2,2-4H3/b6-5-,14-13+
InChIKeyBUQGTHXRDHHCHH-MWWMLPTASA-N
XLogP4.78
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.32
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z,2Z)-2-(4-fluorocyclohexa-2,4-dien-1-ylidene)-6,6-dimethyl-5-methylidenehept-3-enenitrile?
The IUPAC name of (Z,2Z)-2-(4-fluorocyclohexa-2,4-dien-1-ylidene)-6,6-dimethyl-5-methylidenehept-3-enenitrile (CID 146653831) is (Z,2Z)-2-(4-fluorocyclohexa-2,4-dien-1-ylidene)-6,6-dimethyl-5-methylidenehept-3-enenitrile.
What is the SMILES notation for (Z,2Z)-2-(4-fluorocyclohexa-2,4-dien-1-ylidene)-6,6-dimethyl-5-methylidenehept-3-enenitrile?
The canonical SMILES for (Z,2Z)-2-(4-fluorocyclohexa-2,4-dien-1-ylidene)-6,6-dimethyl-5-methylidenehept-3-enenitrile is C=C(/C=C\C(C#N)=C1\C=CC(F)=CC1)C(C)(C)C.
What is the InChIKey of (Z,2Z)-2-(4-fluorocyclohexa-2,4-dien-1-ylidene)-6,6-dimethyl-5-methylidenehept-3-enenitrile?
The InChIKey is BUQGTHXRDHHCHH-MWWMLPTASA-N. The full InChI is InChI=1S/C16H18FN/c1-12(16(2,3)4)5-6-14(11-18)13-7-9-15(17)10-8-13/h5-7,9-10H,1,8H2,2-4H3/b6-5-,14-13+.
What are the key properties of (Z,2Z)-2-(4-fluorocyclohexa-2,4-dien-1-ylidene)-6,6-dimethyl-5-methylidenehept-3-enenitrile?
(Z,2Z)-2-(4-fluorocyclohexa-2,4-dien-1-ylidene)-6,6-dimethyl-5-methylidenehept-3-enenitrile has a molecular weight of 243.32 g/mol, XLogP of 4.78, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2Z)-2-(4-fluorocyclohexa-2,4-dien-1-ylidene)-6,6-dimethyl-5-methylidenehept-3-enenitrile is sourced from PubChem (CID 146653831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).