cis-(4R,5S)-1-fluoro-2,4,5-trimethylcyclohexane

C9H17F — CID 122693333

IUPACcis-(4R,5S)-1-fluoro-2,4,5-trimethylcyclohexane
SMILESCC1C[C@@H](C)[C@@H](C)CC1F
InChIInChI=1S/C9H17F/c1-6-4-8(3)9(10)5-7(6)2/h6-9H,4-5H2,1-3H3/t6-,7+,8?,9?/m1/s1
InChIKeyHZGAVCLWIVQALC-DKATWDMPSA-N
MW144.23 g/mol
LogP3.03
Rot. Bonds

About cis-(4R,5S)-1-fluoro-2,4,5-trimethylcyclohexane

cis-(4R,5S)-1-fluoro-2,4,5-trimethylcyclohexane (PubChem CID 122693333) has the molecular formula C9H17F and a molecular weight of 144.23 g/mol. Its IUPAC name is cis-(4R,5S)-1-fluoro-2,4,5-trimethylcyclohexane.

Molecular Properties

Compound Namecis-(4R,5S)-1-fluoro-2,4,5-trimethylcyclohexane
PubChem CID122693333
Molecular FormulaC9H17F
Molecular Weight144.23 g/mol
Exact Mass144.13
IUPAC Namecis-(4R,5S)-1-fluoro-2,4,5-trimethylcyclohexane
SMILESCC1C[C@@H](C)[C@@H](C)CC1F
InChIInChI=1S/C9H17F/c1-6-4-8(3)9(10)5-7(6)2/h6-9H,4-5H2,1-3H3/t6-,7+,8?,9?/m1/s1
InChIKeyHZGAVCLWIVQALC-DKATWDMPSA-N
XLogP3.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.23
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of cis-(4R,5S)-1-fluoro-2,4,5-trimethylcyclohexane?
The IUPAC name of cis-(4R,5S)-1-fluoro-2,4,5-trimethylcyclohexane (CID 122693333) is cis-(4R,5S)-1-fluoro-2,4,5-trimethylcyclohexane.
What is the SMILES notation for cis-(4R,5S)-1-fluoro-2,4,5-trimethylcyclohexane?
The canonical SMILES for cis-(4R,5S)-1-fluoro-2,4,5-trimethylcyclohexane is CC1C[C@@H](C)[C@@H](C)CC1F.
What is the InChIKey of cis-(4R,5S)-1-fluoro-2,4,5-trimethylcyclohexane?
The InChIKey is HZGAVCLWIVQALC-DKATWDMPSA-N. The full InChI is InChI=1S/C9H17F/c1-6-4-8(3)9(10)5-7(6)2/h6-9H,4-5H2,1-3H3/t6-,7+,8?,9?/m1/s1.
What are the key properties of cis-(4R,5S)-1-fluoro-2,4,5-trimethylcyclohexane?
cis-(4R,5S)-1-fluoro-2,4,5-trimethylcyclohexane has a molecular weight of 144.23 g/mol, XLogP of 3.03, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(4R,5S)-1-fluoro-2,4,5-trimethylcyclohexane is sourced from PubChem (CID 122693333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).