(1R,4aR)-2-[(4-fluorocyclohexyl)methoxy]-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C18H31FO — CID 70841737

IUPAC(1R,4aR)-2-[(4-fluorocyclohexyl)methoxy]-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESC[C@H]1C(OCC2CCC(F)CC2)CC[C@H]2CCCCC21
InChIInChI=1S/C18H31FO/c1-13-17-5-3-2-4-15(17)8-11-18(13)20-12-14-6-9-16(19)10-7-14/h13-18H,2-12H2,1H3/t13-,14?,15-,16?,17?,18?/m1/s1
InChIKeyNKYGAOAHLBQOAW-ONCVYPEISA-N
MW282.44 g/mol
LogP5.14
Rot. Bonds3

About (1R,4aR)-2-[(4-fluorocyclohexyl)methoxy]-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

(1R,4aR)-2-[(4-fluorocyclohexyl)methoxy]-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 70841737) has the molecular formula C18H31FO and a molecular weight of 282.44 g/mol. Its IUPAC name is (1R,4aR)-2-[(4-fluorocyclohexyl)methoxy]-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

Compound Name(1R,4aR)-2-[(4-fluorocyclohexyl)methoxy]-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID70841737
Molecular FormulaC18H31FO
Molecular Weight282.44 g/mol
Exact Mass282.24
IUPAC Name(1R,4aR)-2-[(4-fluorocyclohexyl)methoxy]-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESC[C@H]1C(OCC2CCC(F)CC2)CC[C@H]2CCCCC21
InChIInChI=1S/C18H31FO/c1-13-17-5-3-2-4-15(17)8-11-18(13)20-12-14-6-9-16(19)10-7-14/h13-18H,2-12H2,1H3/t13-,14?,15-,16?,17?,18?/m1/s1
InChIKeyNKYGAOAHLBQOAW-ONCVYPEISA-N
XLogP5.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.44
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1R,4aR)-2-[(4-fluorocyclohexyl)methoxy]-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The IUPAC name of (1R,4aR)-2-[(4-fluorocyclohexyl)methoxy]-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 70841737) is (1R,4aR)-2-[(4-fluorocyclohexyl)methoxy]-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.
What is the SMILES notation for (1R,4aR)-2-[(4-fluorocyclohexyl)methoxy]-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The canonical SMILES for (1R,4aR)-2-[(4-fluorocyclohexyl)methoxy]-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is C[C@H]1C(OCC2CCC(F)CC2)CC[C@H]2CCCCC21.
What is the InChIKey of (1R,4aR)-2-[(4-fluorocyclohexyl)methoxy]-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The InChIKey is NKYGAOAHLBQOAW-ONCVYPEISA-N. The full InChI is InChI=1S/C18H31FO/c1-13-17-5-3-2-4-15(17)8-11-18(13)20-12-14-6-9-16(19)10-7-14/h13-18H,2-12H2,1H3/t13-,14?,15-,16?,17?,18?/m1/s1.
What are the key properties of (1R,4aR)-2-[(4-fluorocyclohexyl)methoxy]-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
(1R,4aR)-2-[(4-fluorocyclohexyl)methoxy]-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 282.44 g/mol, XLogP of 5.14, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aR)-2-[(4-fluorocyclohexyl)methoxy]-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 70841737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).