(1S,2S,3S,5R)-3-fluoro-6,6-dimethyl-2-(4-methylpentyl)bicyclo[3.1.1]heptane

C15H27F — CID 154714379

IUPAC(1S,2S,3S,5R)-3-fluoro-6,6-dimethyl-2-(4-methylpentyl)bicyclo[3.1.1]heptane
SMILESCC(C)CCC[C@@H]1[C@@H](F)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C15H27F/c1-10(2)6-5-7-12-13-8-11(9-14(12)16)15(13,3)4/h10-14H,5-9H2,1-4H3/t11-,12+,13+,14+/m1/s1
InChIKeyBYWPHTZHEWYCGJ-RFGFWPKPSA-N
MW226.38 g/mol
LogP4.83
Rot. Bonds4

About (1S,2S,3S,5R)-3-fluoro-6,6-dimethyl-2-(4-methylpentyl)bicyclo[3.1.1]heptane

(1S,2S,3S,5R)-3-fluoro-6,6-dimethyl-2-(4-methylpentyl)bicyclo[3.1.1]heptane (PubChem CID 154714379) has the molecular formula C15H27F and a molecular weight of 226.38 g/mol. Its IUPAC name is (1S,2S,3S,5R)-3-fluoro-6,6-dimethyl-2-(4-methylpentyl)bicyclo[3.1.1]heptane.

Molecular Properties

Compound Name(1S,2S,3S,5R)-3-fluoro-6,6-dimethyl-2-(4-methylpentyl)bicyclo[3.1.1]heptane
PubChem CID154714379
Molecular FormulaC15H27F
Molecular Weight226.38 g/mol
Exact Mass226.21
IUPAC Name(1S,2S,3S,5R)-3-fluoro-6,6-dimethyl-2-(4-methylpentyl)bicyclo[3.1.1]heptane
SMILESCC(C)CCC[C@@H]1[C@@H](F)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C15H27F/c1-10(2)6-5-7-12-13-8-11(9-14(12)16)15(13,3)4/h10-14H,5-9H2,1-4H3/t11-,12+,13+,14+/m1/s1
InChIKeyBYWPHTZHEWYCGJ-RFGFWPKPSA-N
XLogP4.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.38
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze (1S,2S,3S,5R)-3-fluoro-6,6-dimethyl-2-(4-methylpentyl)bicyclo[3.1.1]heptane with MolForge

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Related Compounds

1,3-dimethyl-2-(4-methylpentyl)cyclobutane
CID 123570825
2,2-dimethyl-3-(4-methylpentoxy)cyclobutan-1-amine
CID 66357426
2-chloro-1,1-dimethyl-4-(4-methylpentoxy)cyclobutane
CID 66345126
2,22-dimethyltricosane
CID 58100191
2,9-dimethyldecane;2,11-dimethyldodecane;2,8-dimethylnonane;2,7-dimethyloctane;2,10-dimethylundecane
CID 161261647
9-[(1S,2S,3R,5S)-6,6-dimethyl-2-(2-methylpropyl)-3-bicyclo[3.1.1]heptanyl]-9-borabicyclo[3.3.1]nonane
CID 102070288
1-(4-methylpentyl)-2-propan-2-ylcyclopropane
CID 90741297
1-methyl-2-(7-methyloctyl)cyclopropane
CID 123963548
4-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)butan-2-ol
CID 45097192
1,1,2-trimethyl-4-(3-methylbutyl)cyclobutane
CID 123981363
[(1S,2R,3R,5S)-3,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]methanol
CID 58892133
4-methylpentylcyclopentane
CID 523530

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,5R)-3-fluoro-6,6-dimethyl-2-(4-methylpentyl)bicyclo[3.1.1]heptane?
The IUPAC name of (1S,2S,3S,5R)-3-fluoro-6,6-dimethyl-2-(4-methylpentyl)bicyclo[3.1.1]heptane (CID 154714379) is (1S,2S,3S,5R)-3-fluoro-6,6-dimethyl-2-(4-methylpentyl)bicyclo[3.1.1]heptane.
What is the SMILES notation for (1S,2S,3S,5R)-3-fluoro-6,6-dimethyl-2-(4-methylpentyl)bicyclo[3.1.1]heptane?
The canonical SMILES for (1S,2S,3S,5R)-3-fluoro-6,6-dimethyl-2-(4-methylpentyl)bicyclo[3.1.1]heptane is CC(C)CCC[C@@H]1[C@@H](F)C[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of (1S,2S,3S,5R)-3-fluoro-6,6-dimethyl-2-(4-methylpentyl)bicyclo[3.1.1]heptane?
The InChIKey is BYWPHTZHEWYCGJ-RFGFWPKPSA-N. The full InChI is InChI=1S/C15H27F/c1-10(2)6-5-7-12-13-8-11(9-14(12)16)15(13,3)4/h10-14H,5-9H2,1-4H3/t11-,12+,13+,14+/m1/s1.
What are the key properties of (1S,2S,3S,5R)-3-fluoro-6,6-dimethyl-2-(4-methylpentyl)bicyclo[3.1.1]heptane?
(1S,2S,3S,5R)-3-fluoro-6,6-dimethyl-2-(4-methylpentyl)bicyclo[3.1.1]heptane has a molecular weight of 226.38 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,5R)-3-fluoro-6,6-dimethyl-2-(4-methylpentyl)bicyclo[3.1.1]heptane is sourced from PubChem (CID 154714379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).