(1-naphthalen-1-ylcyclohexyl) 2-methyl-2-(trifluoromethyl)butanoate

C22H25F3O2 — CID 59330974

IUPAC(1-naphthalen-1-ylcyclohexyl) 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC1(c2cccc3ccccc23)CCCCC1)C(F)(F)F
InChIInChI=1S/C22H25F3O2/c1-3-20(2,22(23,24)25)19(26)27-21(14-7-4-8-15-21)18-13-9-11-16-10-5-6-12-17(16)18/h5-6,9-13H,3-4,7-8,14-15H2,1-2H3
InChIKeyYTCCINRPNYMBIQ-UHFFFAOYSA-N
MW378.43 g/mol
LogP6.52
Rot. Bonds4

About (1-naphthalen-1-ylcyclohexyl) 2-methyl-2-(trifluoromethyl)butanoate

(1-naphthalen-1-ylcyclohexyl) 2-methyl-2-(trifluoromethyl)butanoate (PubChem CID 59330974) has the molecular formula C22H25F3O2 and a molecular weight of 378.43 g/mol. Its IUPAC name is (1-naphthalen-1-ylcyclohexyl) 2-methyl-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Name(1-naphthalen-1-ylcyclohexyl) 2-methyl-2-(trifluoromethyl)butanoate
PubChem CID59330974
Molecular FormulaC22H25F3O2
Molecular Weight378.43 g/mol
Exact Mass378.18
IUPAC Name(1-naphthalen-1-ylcyclohexyl) 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC1(c2cccc3ccccc23)CCCCC1)C(F)(F)F
InChIInChI=1S/C22H25F3O2/c1-3-20(2,22(23,24)25)19(26)27-21(14-7-4-8-15-21)18-13-9-11-16-10-5-6-12-17(16)18/h5-6,9-13H,3-4,7-8,14-15H2,1-2H3
InChIKeyYTCCINRPNYMBIQ-UHFFFAOYSA-N
XLogP6.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.43
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1-naphthalen-1-ylcyclopentyl) 2-methyl-2-(trifluoromethyl)butanoate
CID 59331050
[1-(9H-fluoren-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate
CID 59330983
ethane;1-(1-methoxycyclopentyl)naphthalene
CID 91502072
(1-naphthalen-1-ylcyclopentyl) 2-[2,6-dimethyl-4-(thian-1-ium-1-yl)phenoxy]acetate
CID 169017103
[3,5-dimethyl-4-[2-(1-naphthalen-1-ylcyclopentyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 169017224
(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate
CID 58895597
1-(1-propan-2-ylcyclohexyl)naphthalene
CID 57087987
[4-(1-hydroxycyclohexyl)naphthalen-1-yl] 2,2-dimethylbutanoate
CID 121387882
ethyl 3,3,3-trifluoro-2-hydroxy-2-naphthalen-1-ylpropanoate
CID 12060174
methyl 2-methyl-2-(trifluoromethyl)butanoate
CID 20742589
cycloheptyl 2-methyl-2-(trifluoromethyl)butanoate
CID 59422991
2,2-dimethyl-1-naphthalen-1-ylcyclopentan-1-ol
CID 79863482

Frequently Asked Questions

What is the IUPAC name of (1-naphthalen-1-ylcyclohexyl) 2-methyl-2-(trifluoromethyl)butanoate?
The IUPAC name of (1-naphthalen-1-ylcyclohexyl) 2-methyl-2-(trifluoromethyl)butanoate (CID 59330974) is (1-naphthalen-1-ylcyclohexyl) 2-methyl-2-(trifluoromethyl)butanoate.
What is the SMILES notation for (1-naphthalen-1-ylcyclohexyl) 2-methyl-2-(trifluoromethyl)butanoate?
The canonical SMILES for (1-naphthalen-1-ylcyclohexyl) 2-methyl-2-(trifluoromethyl)butanoate is CCC(C)(C(=O)OC1(c2cccc3ccccc23)CCCCC1)C(F)(F)F.
What is the InChIKey of (1-naphthalen-1-ylcyclohexyl) 2-methyl-2-(trifluoromethyl)butanoate?
The InChIKey is YTCCINRPNYMBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3O2/c1-3-20(2,22(23,24)25)19(26)27-21(14-7-4-8-15-21)18-13-9-11-16-10-5-6-12-17(16)18/h5-6,9-13H,3-4,7-8,14-15H2,1-2H3.
What are the key properties of (1-naphthalen-1-ylcyclohexyl) 2-methyl-2-(trifluoromethyl)butanoate?
(1-naphthalen-1-ylcyclohexyl) 2-methyl-2-(trifluoromethyl)butanoate has a molecular weight of 378.43 g/mol, XLogP of 6.52, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-naphthalen-1-ylcyclohexyl) 2-methyl-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 59330974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).