(3,4-dimethylcyclohexyl) 3,3,3-trifluoro-2,2-bis(trifluoromethyl)propanoate

C13H15F9O2 — CID 71672693

IUPAC(3,4-dimethylcyclohexyl) 3,3,3-trifluoro-2,2-bis(trifluoromethyl)propanoate
SMILESCC1CCC(OC(=O)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)CC1C
InChIInChI=1S/C13H15F9O2/c1-6-3-4-8(5-7(6)2)24-9(23)10(11(14,15)16,12(17,18)19)13(20,21)22/h6-8H,3-5H2,1-2H3
InChIKeyXVLYNZJKMFSBPX-UHFFFAOYSA-N
MW374.24 g/mol
LogP5.03
Rot. Bonds2

About (3,4-dimethylcyclohexyl) 3,3,3-trifluoro-2,2-bis(trifluoromethyl)propanoate

(3,4-dimethylcyclohexyl) 3,3,3-trifluoro-2,2-bis(trifluoromethyl)propanoate (PubChem CID 71672693) has the molecular formula C13H15F9O2 and a molecular weight of 374.24 g/mol. Its IUPAC name is (3,4-dimethylcyclohexyl) 3,3,3-trifluoro-2,2-bis(trifluoromethyl)propanoate.

Molecular Properties

Compound Name(3,4-dimethylcyclohexyl) 3,3,3-trifluoro-2,2-bis(trifluoromethyl)propanoate
PubChem CID71672693
Molecular FormulaC13H15F9O2
Molecular Weight374.24 g/mol
Exact Mass374.09
IUPAC Name(3,4-dimethylcyclohexyl) 3,3,3-trifluoro-2,2-bis(trifluoromethyl)propanoate
SMILESCC1CCC(OC(=O)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)CC1C
InChIInChI=1S/C13H15F9O2/c1-6-3-4-8(5-7(6)2)24-9(23)10(11(14,15)16,12(17,18)19)13(20,21)22/h6-8H,3-5H2,1-2H3
InChIKeyXVLYNZJKMFSBPX-UHFFFAOYSA-N
XLogP5.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.24
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(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] 2,2-bis(trifluoromethyl)butanoate
CID 162809431
[(1S,3R,4S)-3,4-dimethylcyclohexyl] N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate
CID 162811188
(3,4-dimethylcyclohexyl) (2S)-2-aminopropanoate
CID 64745122
5-O-(3,4-dimethylcyclohexyl) 1-O-ethyl pentanedioate
CID 91718107
(3,4-dimethylcyclohexyl) 3-sulfanylpropanoate
CID 107018830
5-O-(3,4-dimethylcyclohexyl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate
CID 91704563
(3,4-dimethylcyclohexyl) 4-aminooxane-4-carboxylate
CID 113280395
(3,4-dimethylcyclohexyl) 3-aminobutanoate
CID 64747100
2-(3,4-dimethylcyclohexyl)oxy-2-fluoroacetic acid
CID 79357232
1-(3,4-dimethylcyclohexyl)-2,2,2-trifluoroethanone
CID 64738824

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylcyclohexyl) 3,3,3-trifluoro-2,2-bis(trifluoromethyl)propanoate?
The IUPAC name of (3,4-dimethylcyclohexyl) 3,3,3-trifluoro-2,2-bis(trifluoromethyl)propanoate (CID 71672693) is (3,4-dimethylcyclohexyl) 3,3,3-trifluoro-2,2-bis(trifluoromethyl)propanoate.
What is the SMILES notation for (3,4-dimethylcyclohexyl) 3,3,3-trifluoro-2,2-bis(trifluoromethyl)propanoate?
The canonical SMILES for (3,4-dimethylcyclohexyl) 3,3,3-trifluoro-2,2-bis(trifluoromethyl)propanoate is CC1CCC(OC(=O)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)CC1C.
What is the InChIKey of (3,4-dimethylcyclohexyl) 3,3,3-trifluoro-2,2-bis(trifluoromethyl)propanoate?
The InChIKey is XVLYNZJKMFSBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F9O2/c1-6-3-4-8(5-7(6)2)24-9(23)10(11(14,15)16,12(17,18)19)13(20,21)22/h6-8H,3-5H2,1-2H3.
What are the key properties of (3,4-dimethylcyclohexyl) 3,3,3-trifluoro-2,2-bis(trifluoromethyl)propanoate?
(3,4-dimethylcyclohexyl) 3,3,3-trifluoro-2,2-bis(trifluoromethyl)propanoate has a molecular weight of 374.24 g/mol, XLogP of 5.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylcyclohexyl) 3,3,3-trifluoro-2,2-bis(trifluoromethyl)propanoate is sourced from PubChem (CID 71672693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).