(1R,6R)-4-(2-fluorobutoxy)-6-methylcyclohex-3-ene-1-carbonitrile

C12H18FNO — CID 163535795

IUPAC(1R,6R)-4-(2-fluorobutoxy)-6-methylcyclohex-3-ene-1-carbonitrile
SMILESCCC(F)COC1=CC[C@@H](C#N)[C@H](C)C1
InChIInChI=1S/C12H18FNO/c1-3-11(13)8-15-12-5-4-10(7-14)9(2)6-12/h5,9-11H,3-4,6,8H2,1-2H3/t9-,10+,11?/m1/s1
InChIKeyDWVSPLRBLMZWEB-JKIOLJMWSA-N
MW211.28 g/mol
LogP3.20
Rot. Bonds4

About (1R,6R)-4-(2-fluorobutoxy)-6-methylcyclohex-3-ene-1-carbonitrile

(1R,6R)-4-(2-fluorobutoxy)-6-methylcyclohex-3-ene-1-carbonitrile (PubChem CID 163535795) has the molecular formula C12H18FNO and a molecular weight of 211.28 g/mol. Its IUPAC name is (1R,6R)-4-(2-fluorobutoxy)-6-methylcyclohex-3-ene-1-carbonitrile.

Molecular Properties

Compound Name(1R,6R)-4-(2-fluorobutoxy)-6-methylcyclohex-3-ene-1-carbonitrile
PubChem CID163535795
Molecular FormulaC12H18FNO
Molecular Weight211.28 g/mol
Exact Mass211.14
IUPAC Name(1R,6R)-4-(2-fluorobutoxy)-6-methylcyclohex-3-ene-1-carbonitrile
SMILESCCC(F)COC1=CC[C@@H](C#N)[C@H](C)C1
InChIInChI=1S/C12H18FNO/c1-3-11(13)8-15-12-5-4-10(7-14)9(2)6-12/h5,9-11H,3-4,6,8H2,1-2H3/t9-,10+,11?/m1/s1
InChIKeyDWVSPLRBLMZWEB-JKIOLJMWSA-N
XLogP3.20
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.28
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,6R)-4-(2-fluorobutoxy)-6-methylcyclohex-3-ene-1-carbonitrile?
The IUPAC name of (1R,6R)-4-(2-fluorobutoxy)-6-methylcyclohex-3-ene-1-carbonitrile (CID 163535795) is (1R,6R)-4-(2-fluorobutoxy)-6-methylcyclohex-3-ene-1-carbonitrile.
What is the SMILES notation for (1R,6R)-4-(2-fluorobutoxy)-6-methylcyclohex-3-ene-1-carbonitrile?
The canonical SMILES for (1R,6R)-4-(2-fluorobutoxy)-6-methylcyclohex-3-ene-1-carbonitrile is CCC(F)COC1=CC[C@@H](C#N)[C@H](C)C1.
What is the InChIKey of (1R,6R)-4-(2-fluorobutoxy)-6-methylcyclohex-3-ene-1-carbonitrile?
The InChIKey is DWVSPLRBLMZWEB-JKIOLJMWSA-N. The full InChI is InChI=1S/C12H18FNO/c1-3-11(13)8-15-12-5-4-10(7-14)9(2)6-12/h5,9-11H,3-4,6,8H2,1-2H3/t9-,10+,11?/m1/s1.
What are the key properties of (1R,6R)-4-(2-fluorobutoxy)-6-methylcyclohex-3-ene-1-carbonitrile?
(1R,6R)-4-(2-fluorobutoxy)-6-methylcyclohex-3-ene-1-carbonitrile has a molecular weight of 211.28 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R)-4-(2-fluorobutoxy)-6-methylcyclohex-3-ene-1-carbonitrile is sourced from PubChem (CID 163535795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).