1-[1-[di(propan-2-yloxy)methoxy]decyl]-4-(trifluoromethyl)benzene

C24H39F3O3 — CID 150394828

IUPAC1-[1-[di(propan-2-yloxy)methoxy]decyl]-4-(trifluoromethyl)benzene
SMILESCCCCCCCCCC(OC(OC(C)C)OC(C)C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H39F3O3/c1-6-7-8-9-10-11-12-13-22(30-23(28-18(2)3)29-19(4)5)20-14-16-21(17-15-20)24(25,26)27/h14-19,22-23H,6-13H2,1-5H3
InChIKeyHCMKQDYXUGITEI-UHFFFAOYSA-N
MW432.57 g/mol
LogP8.04
Rot. Bonds15

About 1-[1-[di(propan-2-yloxy)methoxy]decyl]-4-(trifluoromethyl)benzene

1-[1-[di(propan-2-yloxy)methoxy]decyl]-4-(trifluoromethyl)benzene (PubChem CID 150394828) has the molecular formula C24H39F3O3 and a molecular weight of 432.57 g/mol. Its IUPAC name is 1-[1-[di(propan-2-yloxy)methoxy]decyl]-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[1-[di(propan-2-yloxy)methoxy]decyl]-4-(trifluoromethyl)benzene
PubChem CID150394828
Molecular FormulaC24H39F3O3
Molecular Weight432.57 g/mol
Exact Mass432.29
IUPAC Name1-[1-[di(propan-2-yloxy)methoxy]decyl]-4-(trifluoromethyl)benzene
SMILESCCCCCCCCCC(OC(OC(C)C)OC(C)C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H39F3O3/c1-6-7-8-9-10-11-12-13-22(30-23(28-18(2)3)29-19(4)5)20-14-16-21(17-15-20)24(25,26)27/h14-19,22-23H,6-13H2,1-5H3
InChIKeyHCMKQDYXUGITEI-UHFFFAOYSA-N
XLogP8.04
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.57
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-heptan-2-yl-4-(trifluoromethyl)benzene
CID 167049973
(1R)-1-[4-(trifluoromethyl)phenyl]hexan-1-amine;hydrochloride
CID 171199061
ethane;1-[4-[4-(trifluoromethyl)phenyl]phenyl]heptan-1-ol
CID 143149816
1-(trifluoromethyl)-4-[3-[tri(propan-2-yloxy)methyl]undecyl]benzene
CID 150856702
N-propyl-1-[4-(trifluoromethyl)phenyl]hexan-1-amine
CID 115837166
(1S)-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]heptan-1-ol
CID 67344061
1-(1-phenyloctadecoxy)octadecylbenzene
CID 175415236
1-[4-(trifluoromethyl)phenyl]decan-2-amine
CID 65426535
N-[1-[4-(trifluoromethyl)phenyl]ethyl]heptan-3-amine
CID 63944741
4-[(1S)-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]heptoxy]benzoic acid
CID 67375362
4-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]hexyl]benzamide
CID 141128251
[(1R,4R)-4-methylsulfonyloxy-1,4-bis[4-(trifluoromethyl)phenyl]butyl] methanesulfonate
CID 122394942

Frequently Asked Questions

What is the IUPAC name of 1-[1-[di(propan-2-yloxy)methoxy]decyl]-4-(trifluoromethyl)benzene?
The IUPAC name of 1-[1-[di(propan-2-yloxy)methoxy]decyl]-4-(trifluoromethyl)benzene (CID 150394828) is 1-[1-[di(propan-2-yloxy)methoxy]decyl]-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-[1-[di(propan-2-yloxy)methoxy]decyl]-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-[1-[di(propan-2-yloxy)methoxy]decyl]-4-(trifluoromethyl)benzene is CCCCCCCCCC(OC(OC(C)C)OC(C)C)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[1-[di(propan-2-yloxy)methoxy]decyl]-4-(trifluoromethyl)benzene?
The InChIKey is HCMKQDYXUGITEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39F3O3/c1-6-7-8-9-10-11-12-13-22(30-23(28-18(2)3)29-19(4)5)20-14-16-21(17-15-20)24(25,26)27/h14-19,22-23H,6-13H2,1-5H3.
What are the key properties of 1-[1-[di(propan-2-yloxy)methoxy]decyl]-4-(trifluoromethyl)benzene?
1-[1-[di(propan-2-yloxy)methoxy]decyl]-4-(trifluoromethyl)benzene has a molecular weight of 432.57 g/mol, XLogP of 8.04, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[di(propan-2-yloxy)methoxy]decyl]-4-(trifluoromethyl)benzene is sourced from PubChem (CID 150394828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).