[(1S,3R,4S)-3,4-dimethylcyclohexyl] 2,2-bis(trifluoromethyl)butanoate

C14H20F6O2 — CID 162809431

IUPAC[(1S,3R,4S)-3,4-dimethylcyclohexyl] 2,2-bis(trifluoromethyl)butanoate
SMILESCCC(C(=O)O[C@H]1CC[C@H](C)[C@H](C)C1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H20F6O2/c1-4-12(13(15,16)17,14(18,19)20)11(21)22-10-6-5-8(2)9(3)7-10/h8-10H,4-7H2,1-3H3/t8-,9+,10-/m0/s1
InChIKeyATRKHGKAWMWNSE-AEJSXWLSSA-N
MW334.30 g/mol
LogP4.88
Rot. Bonds3

About [(1S,3R,4S)-3,4-dimethylcyclohexyl] 2,2-bis(trifluoromethyl)butanoate

[(1S,3R,4S)-3,4-dimethylcyclohexyl] 2,2-bis(trifluoromethyl)butanoate (PubChem CID 162809431) has the molecular formula C14H20F6O2 and a molecular weight of 334.30 g/mol. Its IUPAC name is [(1S,3R,4S)-3,4-dimethylcyclohexyl] 2,2-bis(trifluoromethyl)butanoate.

Molecular Properties

Compound Name[(1S,3R,4S)-3,4-dimethylcyclohexyl] 2,2-bis(trifluoromethyl)butanoate
PubChem CID162809431
Molecular FormulaC14H20F6O2
Molecular Weight334.30 g/mol
Exact Mass334.14
IUPAC Name[(1S,3R,4S)-3,4-dimethylcyclohexyl] 2,2-bis(trifluoromethyl)butanoate
SMILESCCC(C(=O)O[C@H]1CC[C@H](C)[C@H](C)C1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H20F6O2/c1-4-12(13(15,16)17,14(18,19)20)11(21)22-10-6-5-8(2)9(3)7-10/h8-10H,4-7H2,1-3H3/t8-,9+,10-/m0/s1
InChIKeyATRKHGKAWMWNSE-AEJSXWLSSA-N
XLogP4.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.30
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(1S,3R,4S)-3,4-dimethylcyclohexyl] 2,2-bis(trifluoromethyl)butanoate with MolForge

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Related Compounds

(3,4-dimethylcyclohexyl) 3,3,3-trifluoro-2,2-bis(trifluoromethyl)propanoate
CID 71672693
(3,4-dimethylcyclohexyl) 2,2,3,3,4,4,4-heptafluorobutanoate
CID 550201
[(1R,3S,4R)-3,4-dimethylcyclohexyl] 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate
CID 95239974
[(1S,3R,4S)-3,4-dimethylcyclohexyl] N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate
CID 162811188
[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-fluoro-2-methylbutanoate
CID 59260530
5-O-(3,4-dimethylcyclohexyl) 1-O-ethyl pentanedioate
CID 91718107
(3,4-dimethylcyclohexyl) 3-sulfanylpropanoate
CID 107018830
(3,4,5-trimethylcyclohexyl) 2,2-dimethylbutanoate
CID 167692238
(3,4-dimethylcyclohexyl) (2S)-2-aminopropanoate
CID 64745122
5-O-(3,4-dimethylcyclohexyl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate
CID 91704563
methyl 3-(3,4-dimethylcyclohexyl)oxy-2-methyl-2-(methylamino)propanoate
CID 64746760
(3,4-dimethylcyclohexyl) 3-aminobutanoate
CID 64747100

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,4S)-3,4-dimethylcyclohexyl] 2,2-bis(trifluoromethyl)butanoate?
The IUPAC name of [(1S,3R,4S)-3,4-dimethylcyclohexyl] 2,2-bis(trifluoromethyl)butanoate (CID 162809431) is [(1S,3R,4S)-3,4-dimethylcyclohexyl] 2,2-bis(trifluoromethyl)butanoate.
What is the SMILES notation for [(1S,3R,4S)-3,4-dimethylcyclohexyl] 2,2-bis(trifluoromethyl)butanoate?
The canonical SMILES for [(1S,3R,4S)-3,4-dimethylcyclohexyl] 2,2-bis(trifluoromethyl)butanoate is CCC(C(=O)O[C@H]1CC[C@H](C)[C@H](C)C1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [(1S,3R,4S)-3,4-dimethylcyclohexyl] 2,2-bis(trifluoromethyl)butanoate?
The InChIKey is ATRKHGKAWMWNSE-AEJSXWLSSA-N. The full InChI is InChI=1S/C14H20F6O2/c1-4-12(13(15,16)17,14(18,19)20)11(21)22-10-6-5-8(2)9(3)7-10/h8-10H,4-7H2,1-3H3/t8-,9+,10-/m0/s1.
What are the key properties of [(1S,3R,4S)-3,4-dimethylcyclohexyl] 2,2-bis(trifluoromethyl)butanoate?
[(1S,3R,4S)-3,4-dimethylcyclohexyl] 2,2-bis(trifluoromethyl)butanoate has a molecular weight of 334.30 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,4S)-3,4-dimethylcyclohexyl] 2,2-bis(trifluoromethyl)butanoate is sourced from PubChem (CID 162809431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).