(6S)-2,6-dimethyloctane;ethane;1-fluoro-4-(4-propylcyclohexyl)benzene;dihydrate

C27H53FO2 — CID 143524549

IUPAC(6S)-2,6-dimethyloctane;ethane;1-fluoro-4-(4-propylcyclohexyl)benzene;dihydrate
SMILESCC.CCCC1CCC(c2ccc(F)cc2)CC1.CC[C@H](C)CCCC(C)C.O.O
InChIInChI=1S/C15H21F.C10H22.C2H6.2H2O/c1-2-3-12-4-6-13(7-5-12)14-8-10-15(16)11-9-14;1-5-10(4)8-6-7-9(2)3;1-2;;/h8-13H,2-7H2,1H3;9-10H,5-8H2,1-4H3;1-2H3;2*1H2/t;10-;;;/m.0.../s1
InChIKeyFNNJYEQZOWGHDX-WFLPUWFGSA-N
MW428.72 g/mol
LogP8.14
Rot. Bonds8

About (6S)-2,6-dimethyloctane;ethane;1-fluoro-4-(4-propylcyclohexyl)benzene;dihydrate

(6S)-2,6-dimethyloctane;ethane;1-fluoro-4-(4-propylcyclohexyl)benzene;dihydrate (PubChem CID 143524549) has the molecular formula C27H53FO2 and a molecular weight of 428.72 g/mol. Its IUPAC name is (6S)-2,6-dimethyloctane;ethane;1-fluoro-4-(4-propylcyclohexyl)benzene;dihydrate.

Molecular Properties

Compound Name(6S)-2,6-dimethyloctane;ethane;1-fluoro-4-(4-propylcyclohexyl)benzene;dihydrate
PubChem CID143524549
Molecular FormulaC27H53FO2
Molecular Weight428.72 g/mol
Exact Mass428.40
IUPAC Name(6S)-2,6-dimethyloctane;ethane;1-fluoro-4-(4-propylcyclohexyl)benzene;dihydrate
SMILESCC.CCCC1CCC(c2ccc(F)cc2)CC1.CC[C@H](C)CCCC(C)C.O.O
InChIInChI=1S/C15H21F.C10H22.C2H6.2H2O/c1-2-3-12-4-6-13(7-5-12)14-8-10-15(16)11-9-14;1-5-10(4)8-6-7-9(2)3;1-2;;/h8-13H,2-7H2,1H3;9-10H,5-8H2,1-4H3;1-2H3;2*1H2/t;10-;;;/m.0.../s1
InChIKeyFNNJYEQZOWGHDX-WFLPUWFGSA-N
XLogP8.14
TPSA63.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.72
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-fluoro-4-[4-(4-propylcyclohexyl)phenyl]benzene
CID 611152
1-fluoro-4-(4-octylcyclohexyl)benzene
CID 20560899
1-fluoro-4-(4-tridecylcyclohexyl)benzene
CID 20560903
(2R,4aR,6R,8aR)-2-(4-fluorophenyl)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809899
4-[4-(3-methylpentyl)cyclohexyl]benzonitrile
CID 22755305
1-[4-(2,2-difluoro-4-propylcyclohexyl)cyclohexyl]-4-fluorobenzene
CID 130352162
1-(4-ethylcyclohexyl)-4-(4-propylcyclohexyl)benzene
CID 20538372
1-[4-(2-methylbutyl)cyclohexyl]-4-(4-octylcyclohexyl)benzene
CID 20538355
1-[4-(4-bromobutyl)cyclohexyl]-4-fluorobenzene
CID 22913701
1-fluoro-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene
CID 2189527
2,3-difluoro-1-[6-(3-methylpentylsulfanyl)hexoxy]-4-[4-(4-propylcyclohexyl)phenyl]benzene
CID 69029826
1-[difluoro-(4-fluorophenoxy)methyl]-4-(4-propylcyclohexyl)benzene
CID 19064157

Frequently Asked Questions

What is the IUPAC name of (6S)-2,6-dimethyloctane;ethane;1-fluoro-4-(4-propylcyclohexyl)benzene;dihydrate?
The IUPAC name of (6S)-2,6-dimethyloctane;ethane;1-fluoro-4-(4-propylcyclohexyl)benzene;dihydrate (CID 143524549) is (6S)-2,6-dimethyloctane;ethane;1-fluoro-4-(4-propylcyclohexyl)benzene;dihydrate.
What is the SMILES notation for (6S)-2,6-dimethyloctane;ethane;1-fluoro-4-(4-propylcyclohexyl)benzene;dihydrate?
The canonical SMILES for (6S)-2,6-dimethyloctane;ethane;1-fluoro-4-(4-propylcyclohexyl)benzene;dihydrate is CC.CCCC1CCC(c2ccc(F)cc2)CC1.CC[C@H](C)CCCC(C)C.O.O.
What is the InChIKey of (6S)-2,6-dimethyloctane;ethane;1-fluoro-4-(4-propylcyclohexyl)benzene;dihydrate?
The InChIKey is FNNJYEQZOWGHDX-WFLPUWFGSA-N. The full InChI is InChI=1S/C15H21F.C10H22.C2H6.2H2O/c1-2-3-12-4-6-13(7-5-12)14-8-10-15(16)11-9-14;1-5-10(4)8-6-7-9(2)3;1-2;;/h8-13H,2-7H2,1H3;9-10H,5-8H2,1-4H3;1-2H3;2*1H2/t;10-;;;/m.0.../s1.
What are the key properties of (6S)-2,6-dimethyloctane;ethane;1-fluoro-4-(4-propylcyclohexyl)benzene;dihydrate?
(6S)-2,6-dimethyloctane;ethane;1-fluoro-4-(4-propylcyclohexyl)benzene;dihydrate has a molecular weight of 428.72 g/mol, XLogP of 8.14, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2,6-dimethyloctane;ethane;1-fluoro-4-(4-propylcyclohexyl)benzene;dihydrate is sourced from PubChem (CID 143524549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).