(1R,2S,4R)-4-tert-butyl-2-fluoro-1-hydroxycyclohexane-1-carbonitrile

C11H18FNO — CID 134934453

IUPAC(1R,2S,4R)-4-tert-butyl-2-fluoro-1-hydroxycyclohexane-1-carbonitrile
SMILESCC(C)(C)[C@@H]1CC[C@@](O)(C#N)[C@@H](F)C1
InChIInChI=1S/C11H18FNO/c1-10(2,3)8-4-5-11(14,7-13)9(12)6-8/h8-9,14H,4-6H2,1-3H3/t8-,9+,11-/m1/s1
InChIKeyPDGHIXFYXFLVAX-WCABBAIRSA-N
MW199.27 g/mol
LogP2.43
Rot. Bonds

About (1R,2S,4R)-4-tert-butyl-2-fluoro-1-hydroxycyclohexane-1-carbonitrile

(1R,2S,4R)-4-tert-butyl-2-fluoro-1-hydroxycyclohexane-1-carbonitrile (PubChem CID 134934453) has the molecular formula C11H18FNO and a molecular weight of 199.27 g/mol. Its IUPAC name is (1R,2S,4R)-4-tert-butyl-2-fluoro-1-hydroxycyclohexane-1-carbonitrile.

Molecular Properties

Compound Name(1R,2S,4R)-4-tert-butyl-2-fluoro-1-hydroxycyclohexane-1-carbonitrile
PubChem CID134934453
Molecular FormulaC11H18FNO
Molecular Weight199.27 g/mol
Exact Mass199.14
IUPAC Name(1R,2S,4R)-4-tert-butyl-2-fluoro-1-hydroxycyclohexane-1-carbonitrile
SMILESCC(C)(C)[C@@H]1CC[C@@](O)(C#N)[C@@H](F)C1
InChIInChI=1S/C11H18FNO/c1-10(2,3)8-4-5-11(14,7-13)9(12)6-8/h8-9,14H,4-6H2,1-3H3/t8-,9+,11-/m1/s1
InChIKeyPDGHIXFYXFLVAX-WCABBAIRSA-N
XLogP2.43
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.27
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R)-4-tert-butyl-2-fluoro-1-hydroxycyclohexane-1-carbonitrile?
The IUPAC name of (1R,2S,4R)-4-tert-butyl-2-fluoro-1-hydroxycyclohexane-1-carbonitrile (CID 134934453) is (1R,2S,4R)-4-tert-butyl-2-fluoro-1-hydroxycyclohexane-1-carbonitrile.
What is the SMILES notation for (1R,2S,4R)-4-tert-butyl-2-fluoro-1-hydroxycyclohexane-1-carbonitrile?
The canonical SMILES for (1R,2S,4R)-4-tert-butyl-2-fluoro-1-hydroxycyclohexane-1-carbonitrile is CC(C)(C)[C@@H]1CC[C@@](O)(C#N)[C@@H](F)C1.
What is the InChIKey of (1R,2S,4R)-4-tert-butyl-2-fluoro-1-hydroxycyclohexane-1-carbonitrile?
The InChIKey is PDGHIXFYXFLVAX-WCABBAIRSA-N. The full InChI is InChI=1S/C11H18FNO/c1-10(2,3)8-4-5-11(14,7-13)9(12)6-8/h8-9,14H,4-6H2,1-3H3/t8-,9+,11-/m1/s1.
What are the key properties of (1R,2S,4R)-4-tert-butyl-2-fluoro-1-hydroxycyclohexane-1-carbonitrile?
(1R,2S,4R)-4-tert-butyl-2-fluoro-1-hydroxycyclohexane-1-carbonitrile has a molecular weight of 199.27 g/mol, XLogP of 2.43, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R)-4-tert-butyl-2-fluoro-1-hydroxycyclohexane-1-carbonitrile is sourced from PubChem (CID 134934453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).