trans-(1R,6S)-1-(4-chloro-3-fluorophenyl)-2,2,6-trimethylcyclohexane-1-carbaldehyde

C16H20ClFO — CID 118589358

IUPACtrans-(1R,6S)-1-(4-chloro-3-fluorophenyl)-2,2,6-trimethylcyclohexane-1-carbaldehyde
SMILESC[C@H]1CCCC(C)(C)[C@@]1(C=O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C16H20ClFO/c1-11-5-4-8-15(2,3)16(11,10-19)12-6-7-13(17)14(18)9-12/h6-7,9-11H,4-5,8H2,1-3H3/t11-,16+/m0/s1
InChIKeyYWLKQUKXKCFYAN-MEDUHNTESA-N
MW282.79 g/mol
LogP4.76
Rot. Bonds2

About trans-(1R,6S)-1-(4-chloro-3-fluorophenyl)-2,2,6-trimethylcyclohexane-1-carbaldehyde

trans-(1R,6S)-1-(4-chloro-3-fluorophenyl)-2,2,6-trimethylcyclohexane-1-carbaldehyde (PubChem CID 118589358) has the molecular formula C16H20ClFO and a molecular weight of 282.79 g/mol. Its IUPAC name is trans-(1R,6S)-1-(4-chloro-3-fluorophenyl)-2,2,6-trimethylcyclohexane-1-carbaldehyde.

Molecular Properties

Compound Nametrans-(1R,6S)-1-(4-chloro-3-fluorophenyl)-2,2,6-trimethylcyclohexane-1-carbaldehyde
PubChem CID118589358
Molecular FormulaC16H20ClFO
Molecular Weight282.79 g/mol
Exact Mass282.12
IUPAC Nametrans-(1R,6S)-1-(4-chloro-3-fluorophenyl)-2,2,6-trimethylcyclohexane-1-carbaldehyde
SMILESC[C@H]1CCCC(C)(C)[C@@]1(C=O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C16H20ClFO/c1-11-5-4-8-15(2,3)16(11,10-19)12-6-7-13(17)14(18)9-12/h6-7,9-11H,4-5,8H2,1-3H3/t11-,16+/m0/s1
InChIKeyYWLKQUKXKCFYAN-MEDUHNTESA-N
XLogP4.76
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.79
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,6S)-1-(4-chloro-3-fluorophenyl)-2,2,6-trimethylcyclohexane-1-carbaldehyde?
The IUPAC name of trans-(1R,6S)-1-(4-chloro-3-fluorophenyl)-2,2,6-trimethylcyclohexane-1-carbaldehyde (CID 118589358) is trans-(1R,6S)-1-(4-chloro-3-fluorophenyl)-2,2,6-trimethylcyclohexane-1-carbaldehyde.
What is the SMILES notation for trans-(1R,6S)-1-(4-chloro-3-fluorophenyl)-2,2,6-trimethylcyclohexane-1-carbaldehyde?
The canonical SMILES for trans-(1R,6S)-1-(4-chloro-3-fluorophenyl)-2,2,6-trimethylcyclohexane-1-carbaldehyde is C[C@H]1CCCC(C)(C)[C@@]1(C=O)c1ccc(Cl)c(F)c1.
What is the InChIKey of trans-(1R,6S)-1-(4-chloro-3-fluorophenyl)-2,2,6-trimethylcyclohexane-1-carbaldehyde?
The InChIKey is YWLKQUKXKCFYAN-MEDUHNTESA-N. The full InChI is InChI=1S/C16H20ClFO/c1-11-5-4-8-15(2,3)16(11,10-19)12-6-7-13(17)14(18)9-12/h6-7,9-11H,4-5,8H2,1-3H3/t11-,16+/m0/s1.
What are the key properties of trans-(1R,6S)-1-(4-chloro-3-fluorophenyl)-2,2,6-trimethylcyclohexane-1-carbaldehyde?
trans-(1R,6S)-1-(4-chloro-3-fluorophenyl)-2,2,6-trimethylcyclohexane-1-carbaldehyde has a molecular weight of 282.79 g/mol, XLogP of 4.76, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,6S)-1-(4-chloro-3-fluorophenyl)-2,2,6-trimethylcyclohexane-1-carbaldehyde is sourced from PubChem (CID 118589358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).