cis-(3S,4R)-1-fluoro-1,3,4-trimethylcyclohexane;cis-(4S,5R)-1,1,2-trifluoro-2,4,5-trimethylcyclohexane;methane

C19H36F4 — CID 161297880

IUPACcis-(3S,4R)-1-fluoro-1,3,4-trimethylcyclohexane;cis-(4S,5R)-1,1,2-trifluoro-2,4,5-trimethylcyclohexane;methane
SMILESC.C[C@@H]1CC(F)(F)C(C)(F)C[C@@H]1C.C[C@@H]1CCC(C)(F)C[C@@H]1C
InChIInChI=1S/C9H15F3.C9H17F.CH4/c1-6-4-8(3,10)9(11,12)5-7(6)2;1-7-4-5-9(3,10)6-8(7)2;/h6-7H,4-5H2,1-3H3;7-8H,4-6H2,1-3H3;1H4/t6-,7+,8?;7-,8+,9?;/m01./s1
InChIKeyVHFHDILPXNEXNR-XEGUHHJWSA-N
MW340.49 g/mol
LogP7.22
Rot. Bonds

About cis-(3S,4R)-1-fluoro-1,3,4-trimethylcyclohexane;cis-(4S,5R)-1,1,2-trifluoro-2,4,5-trimethylcyclohexane;methane

cis-(3S,4R)-1-fluoro-1,3,4-trimethylcyclohexane;cis-(4S,5R)-1,1,2-trifluoro-2,4,5-trimethylcyclohexane;methane (PubChem CID 161297880) has the molecular formula C19H36F4 and a molecular weight of 340.49 g/mol. Its IUPAC name is cis-(3S,4R)-1-fluoro-1,3,4-trimethylcyclohexane;cis-(4S,5R)-1,1,2-trifluoro-2,4,5-trimethylcyclohexane;methane.

Molecular Properties

Compound Namecis-(3S,4R)-1-fluoro-1,3,4-trimethylcyclohexane;cis-(4S,5R)-1,1,2-trifluoro-2,4,5-trimethylcyclohexane;methane
PubChem CID161297880
Molecular FormulaC19H36F4
Molecular Weight340.49 g/mol
Exact Mass340.28
IUPAC Namecis-(3S,4R)-1-fluoro-1,3,4-trimethylcyclohexane;cis-(4S,5R)-1,1,2-trifluoro-2,4,5-trimethylcyclohexane;methane
SMILESC.C[C@@H]1CC(F)(F)C(C)(F)C[C@@H]1C.C[C@@H]1CCC(C)(F)C[C@@H]1C
InChIInChI=1S/C9H15F3.C9H17F.CH4/c1-6-4-8(3,10)9(11,12)5-7(6)2;1-7-4-5-9(3,10)6-8(7)2;/h6-7H,4-5H2,1-3H3;7-8H,4-6H2,1-3H3;1H4/t6-,7+,8?;7-,8+,9?;/m01./s1
InChIKeyVHFHDILPXNEXNR-XEGUHHJWSA-N
XLogP7.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.49
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

(1R)-1-deuterio-3-fluoro-1,3-dimethylcyclopentane
CID 130352610
ethane;1,3,4-trimethyl-1-propan-2-ylcyclohexane
CID 177218946
(1S,3S,4R)-1,3,4-trimethylcyclohexan-1-amine
CID 124508954
1-fluoro-3,4-dimethylcyclohexane-1-carboxylic acid
CID 89159789
1-fluoro-4-(4-fluoro-4-methylcyclohexyl)-1-methylcyclohexane
CID 54567710
1-fluoro-1-methyl-3-propan-2-ylcyclopentane
CID 118410768
[(1S,3R,4R)-1,3,4-trimethylcyclohexyl]methanol
CID 129322383
(3S)-1,1-difluoro-3-methylcyclopentane
CID 59434161
1-fluoro-1-methylcyclopropane
CID 18684623
1-[(1R,3S,4R)-1,3,4-trimethylcyclohexyl]pyrrolidine
CID 66694576
1-(1,3,4-trimethylcyclohexyl)pyrrolidine
CID 68655889
3,3,7,8-tetramethyl-2-azaspiro[4.5]decane
CID 178015898

Frequently Asked Questions

What is the IUPAC name of cis-(3S,4R)-1-fluoro-1,3,4-trimethylcyclohexane;cis-(4S,5R)-1,1,2-trifluoro-2,4,5-trimethylcyclohexane;methane?
The IUPAC name of cis-(3S,4R)-1-fluoro-1,3,4-trimethylcyclohexane;cis-(4S,5R)-1,1,2-trifluoro-2,4,5-trimethylcyclohexane;methane (CID 161297880) is cis-(3S,4R)-1-fluoro-1,3,4-trimethylcyclohexane;cis-(4S,5R)-1,1,2-trifluoro-2,4,5-trimethylcyclohexane;methane.
What is the SMILES notation for cis-(3S,4R)-1-fluoro-1,3,4-trimethylcyclohexane;cis-(4S,5R)-1,1,2-trifluoro-2,4,5-trimethylcyclohexane;methane?
The canonical SMILES for cis-(3S,4R)-1-fluoro-1,3,4-trimethylcyclohexane;cis-(4S,5R)-1,1,2-trifluoro-2,4,5-trimethylcyclohexane;methane is C.C[C@@H]1CC(F)(F)C(C)(F)C[C@@H]1C.C[C@@H]1CCC(C)(F)C[C@@H]1C.
What is the InChIKey of cis-(3S,4R)-1-fluoro-1,3,4-trimethylcyclohexane;cis-(4S,5R)-1,1,2-trifluoro-2,4,5-trimethylcyclohexane;methane?
The InChIKey is VHFHDILPXNEXNR-XEGUHHJWSA-N. The full InChI is InChI=1S/C9H15F3.C9H17F.CH4/c1-6-4-8(3,10)9(11,12)5-7(6)2;1-7-4-5-9(3,10)6-8(7)2;/h6-7H,4-5H2,1-3H3;7-8H,4-6H2,1-3H3;1H4/t6-,7+,8?;7-,8+,9?;/m01./s1.
What are the key properties of cis-(3S,4R)-1-fluoro-1,3,4-trimethylcyclohexane;cis-(4S,5R)-1,1,2-trifluoro-2,4,5-trimethylcyclohexane;methane?
cis-(3S,4R)-1-fluoro-1,3,4-trimethylcyclohexane;cis-(4S,5R)-1,1,2-trifluoro-2,4,5-trimethylcyclohexane;methane has a molecular weight of 340.49 g/mol, XLogP of 7.22, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(3S,4R)-1-fluoro-1,3,4-trimethylcyclohexane;cis-(4S,5R)-1,1,2-trifluoro-2,4,5-trimethylcyclohexane;methane is sourced from PubChem (CID 161297880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).