(1S,2R,4R)-4-tert-butyl-2-fluoro-1-[(4-methoxycyclohexyl)methyl]cyclohexane

C18H33FO — CID 134221116

IUPAC(1S,2R,4R)-4-tert-butyl-2-fluoro-1-[(4-methoxycyclohexyl)methyl]cyclohexane
SMILESCOC1CCC(C[C@@H]2CC[C@@H](C(C)(C)C)C[C@H]2F)CC1
InChIInChI=1S/C18H33FO/c1-18(2,3)15-8-7-14(17(19)12-15)11-13-5-9-16(20-4)10-6-13/h13-17H,5-12H2,1-4H3/t13?,14-,15+,16?,17+/m0/s1
InChIKeyMHLMMYKUNRMWDB-MNSQOIKPSA-N
MW284.46 g/mol
LogP5.38
Rot. Bonds3

About (1S,2R,4R)-4-tert-butyl-2-fluoro-1-[(4-methoxycyclohexyl)methyl]cyclohexane

(1S,2R,4R)-4-tert-butyl-2-fluoro-1-[(4-methoxycyclohexyl)methyl]cyclohexane (PubChem CID 134221116) has the molecular formula C18H33FO and a molecular weight of 284.46 g/mol. Its IUPAC name is (1S,2R,4R)-4-tert-butyl-2-fluoro-1-[(4-methoxycyclohexyl)methyl]cyclohexane.

Molecular Properties

Compound Name(1S,2R,4R)-4-tert-butyl-2-fluoro-1-[(4-methoxycyclohexyl)methyl]cyclohexane
PubChem CID134221116
Molecular FormulaC18H33FO
Molecular Weight284.46 g/mol
Exact Mass284.25
IUPAC Name(1S,2R,4R)-4-tert-butyl-2-fluoro-1-[(4-methoxycyclohexyl)methyl]cyclohexane
SMILESCOC1CCC(C[C@@H]2CC[C@@H](C(C)(C)C)C[C@H]2F)CC1
InChIInChI=1S/C18H33FO/c1-18(2,3)15-8-7-14(17(19)12-15)11-13-5-9-16(20-4)10-6-13/h13-17H,5-12H2,1-4H3/t13?,14-,15+,16?,17+/m0/s1
InChIKeyMHLMMYKUNRMWDB-MNSQOIKPSA-N
XLogP5.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.46
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R)-4-tert-butyl-2-fluoro-1-[(4-methoxycyclohexyl)methyl]cyclohexane?
The IUPAC name of (1S,2R,4R)-4-tert-butyl-2-fluoro-1-[(4-methoxycyclohexyl)methyl]cyclohexane (CID 134221116) is (1S,2R,4R)-4-tert-butyl-2-fluoro-1-[(4-methoxycyclohexyl)methyl]cyclohexane.
What is the SMILES notation for (1S,2R,4R)-4-tert-butyl-2-fluoro-1-[(4-methoxycyclohexyl)methyl]cyclohexane?
The canonical SMILES for (1S,2R,4R)-4-tert-butyl-2-fluoro-1-[(4-methoxycyclohexyl)methyl]cyclohexane is COC1CCC(C[C@@H]2CC[C@@H](C(C)(C)C)C[C@H]2F)CC1.
What is the InChIKey of (1S,2R,4R)-4-tert-butyl-2-fluoro-1-[(4-methoxycyclohexyl)methyl]cyclohexane?
The InChIKey is MHLMMYKUNRMWDB-MNSQOIKPSA-N. The full InChI is InChI=1S/C18H33FO/c1-18(2,3)15-8-7-14(17(19)12-15)11-13-5-9-16(20-4)10-6-13/h13-17H,5-12H2,1-4H3/t13?,14-,15+,16?,17+/m0/s1.
What are the key properties of (1S,2R,4R)-4-tert-butyl-2-fluoro-1-[(4-methoxycyclohexyl)methyl]cyclohexane?
(1S,2R,4R)-4-tert-butyl-2-fluoro-1-[(4-methoxycyclohexyl)methyl]cyclohexane has a molecular weight of 284.46 g/mol, XLogP of 5.38, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R)-4-tert-butyl-2-fluoro-1-[(4-methoxycyclohexyl)methyl]cyclohexane is sourced from PubChem (CID 134221116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).