(4-chloro-3-fluorophenyl)-[(1R,6S)-2,2,6-trimethylcyclohexyl]methanone

C16H20ClFO — CID 71475687

IUPAC(4-chloro-3-fluorophenyl)-[(1R,6S)-2,2,6-trimethylcyclohexyl]methanone
SMILESC[C@H]1CCCC(C)(C)[C@@H]1C(=O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C16H20ClFO/c1-10-5-4-8-16(2,3)14(10)15(19)11-6-7-12(17)13(18)9-11/h6-7,9-10,14H,4-5,8H2,1-3H3/t10-,14-/m0/s1
InChIKeyWOSVUHQGYRCTMS-HZMBPMFUSA-N
MW282.79 g/mol
LogP5.12
Rot. Bonds2

About (4-chloro-3-fluorophenyl)-[(1R,6S)-2,2,6-trimethylcyclohexyl]methanone

(4-chloro-3-fluorophenyl)-[(1R,6S)-2,2,6-trimethylcyclohexyl]methanone (PubChem CID 71475687) has the molecular formula C16H20ClFO and a molecular weight of 282.79 g/mol. Its IUPAC name is (4-chloro-3-fluorophenyl)-[(1R,6S)-2,2,6-trimethylcyclohexyl]methanone.

Molecular Properties

Compound Name(4-chloro-3-fluorophenyl)-[(1R,6S)-2,2,6-trimethylcyclohexyl]methanone
PubChem CID71475687
Molecular FormulaC16H20ClFO
Molecular Weight282.79 g/mol
Exact Mass282.12
IUPAC Name(4-chloro-3-fluorophenyl)-[(1R,6S)-2,2,6-trimethylcyclohexyl]methanone
SMILESC[C@H]1CCCC(C)(C)[C@@H]1C(=O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C16H20ClFO/c1-10-5-4-8-16(2,3)14(10)15(19)11-6-7-12(17)13(18)9-11/h6-7,9-10,14H,4-5,8H2,1-3H3/t10-,14-/m0/s1
InChIKeyWOSVUHQGYRCTMS-HZMBPMFUSA-N
XLogP5.12
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.79
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-fluorophenyl)-[(1R,6S)-2,2,6-trimethylcyclohexyl]methanone?
The IUPAC name of (4-chloro-3-fluorophenyl)-[(1R,6S)-2,2,6-trimethylcyclohexyl]methanone (CID 71475687) is (4-chloro-3-fluorophenyl)-[(1R,6S)-2,2,6-trimethylcyclohexyl]methanone.
What is the SMILES notation for (4-chloro-3-fluorophenyl)-[(1R,6S)-2,2,6-trimethylcyclohexyl]methanone?
The canonical SMILES for (4-chloro-3-fluorophenyl)-[(1R,6S)-2,2,6-trimethylcyclohexyl]methanone is C[C@H]1CCCC(C)(C)[C@@H]1C(=O)c1ccc(Cl)c(F)c1.
What is the InChIKey of (4-chloro-3-fluorophenyl)-[(1R,6S)-2,2,6-trimethylcyclohexyl]methanone?
The InChIKey is WOSVUHQGYRCTMS-HZMBPMFUSA-N. The full InChI is InChI=1S/C16H20ClFO/c1-10-5-4-8-16(2,3)14(10)15(19)11-6-7-12(17)13(18)9-11/h6-7,9-10,14H,4-5,8H2,1-3H3/t10-,14-/m0/s1.
What are the key properties of (4-chloro-3-fluorophenyl)-[(1R,6S)-2,2,6-trimethylcyclohexyl]methanone?
(4-chloro-3-fluorophenyl)-[(1R,6S)-2,2,6-trimethylcyclohexyl]methanone has a molecular weight of 282.79 g/mol, XLogP of 5.12, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-fluorophenyl)-[(1R,6S)-2,2,6-trimethylcyclohexyl]methanone is sourced from PubChem (CID 71475687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).