1-[6-(2-ethoxypropan-2-yl)tetradecyl]-3,5-bis(trifluoromethyl)benzene

C27H42F6O — CID 151548210

IUPAC1-[6-(2-ethoxypropan-2-yl)tetradecyl]-3,5-bis(trifluoromethyl)benzene
SMILESCCCCCCCCC(CCCCCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(C)(C)OCC
InChIInChI=1S/C27H42F6O/c1-5-7-8-9-10-13-16-22(25(3,4)34-6-2)17-14-11-12-15-21-18-23(26(28,29)30)20-24(19-21)27(31,32)33/h18-20,22H,5-17H2,1-4H3
InChIKeyPZXFYFGESGOXLG-UHFFFAOYSA-N
MW496.62 g/mol
LogP10.01
Rot. Bonds16

About 1-[6-(2-ethoxypropan-2-yl)tetradecyl]-3,5-bis(trifluoromethyl)benzene

1-[6-(2-ethoxypropan-2-yl)tetradecyl]-3,5-bis(trifluoromethyl)benzene (PubChem CID 151548210) has the molecular formula C27H42F6O and a molecular weight of 496.62 g/mol. Its IUPAC name is 1-[6-(2-ethoxypropan-2-yl)tetradecyl]-3,5-bis(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[6-(2-ethoxypropan-2-yl)tetradecyl]-3,5-bis(trifluoromethyl)benzene
PubChem CID151548210
Molecular FormulaC27H42F6O
Molecular Weight496.62 g/mol
Exact Mass496.31
IUPAC Name1-[6-(2-ethoxypropan-2-yl)tetradecyl]-3,5-bis(trifluoromethyl)benzene
SMILESCCCCCCCCC(CCCCCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(C)(C)OCC
InChIInChI=1S/C27H42F6O/c1-5-7-8-9-10-13-16-22(25(3,4)34-6-2)17-14-11-12-15-21-18-23(26(28,29)30)20-24(19-21)27(31,32)33/h18-20,22H,5-17H2,1-4H3
InChIKeyPZXFYFGESGOXLG-UHFFFAOYSA-N
XLogP10.01
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.62
LogP ≤ 510.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[7-(2-ethoxypropan-2-yl)pentadecyl]-3,5-difluorobenzene
CID 150994568
2-[4-[3,5-bis(trifluoromethyl)phenyl]butyl]-1,1-di(propan-2-yloxy)decan-1-ol
CID 151450760
4-[4-(2-ethoxypropan-2-yl)dodecyl]-1,2-difluorobenzene
CID 150155603
2-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]decane-1,1,1-triol
CID 151231987
1-[4-(1,1-diethoxyethyl)dodecyl]-4-(trifluoromethyl)benzene
CID 150416449
1,3-bis(trifluoromethyl)-5-[2-(tripropoxymethyl)decyl]benzene
CID 152607053
1-[6-(2-ethoxypropan-2-yl)tetradecyl]-2,3,4,5-tetrafluorobenzene
CID 151419404
1,1-diethoxy-2-[[3-(trifluoromethyl)phenyl]methyl]decan-1-ol
CID 150655129
1,2,3-trifluoro-5-[6-(triethoxymethyl)tetradecyl]benzene
CID 151762294
1,3-difluoro-5-[4-(2-methoxypropan-2-yl)dodecyl]benzene
CID 152738135
6-[3,5-bis(trifluoromethyl)phenyl]hexyl-ethoxy-dimethylsilane
CID 90174980
1-[4-(1,1-dimethoxypropyl)dodecyl]-4-(trifluoromethyl)benzene
CID 152548606

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-ethoxypropan-2-yl)tetradecyl]-3,5-bis(trifluoromethyl)benzene?
The IUPAC name of 1-[6-(2-ethoxypropan-2-yl)tetradecyl]-3,5-bis(trifluoromethyl)benzene (CID 151548210) is 1-[6-(2-ethoxypropan-2-yl)tetradecyl]-3,5-bis(trifluoromethyl)benzene.
What is the SMILES notation for 1-[6-(2-ethoxypropan-2-yl)tetradecyl]-3,5-bis(trifluoromethyl)benzene?
The canonical SMILES for 1-[6-(2-ethoxypropan-2-yl)tetradecyl]-3,5-bis(trifluoromethyl)benzene is CCCCCCCCC(CCCCCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(C)(C)OCC.
What is the InChIKey of 1-[6-(2-ethoxypropan-2-yl)tetradecyl]-3,5-bis(trifluoromethyl)benzene?
The InChIKey is PZXFYFGESGOXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42F6O/c1-5-7-8-9-10-13-16-22(25(3,4)34-6-2)17-14-11-12-15-21-18-23(26(28,29)30)20-24(19-21)27(31,32)33/h18-20,22H,5-17H2,1-4H3.
What are the key properties of 1-[6-(2-ethoxypropan-2-yl)tetradecyl]-3,5-bis(trifluoromethyl)benzene?
1-[6-(2-ethoxypropan-2-yl)tetradecyl]-3,5-bis(trifluoromethyl)benzene has a molecular weight of 496.62 g/mol, XLogP of 10.01, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-ethoxypropan-2-yl)tetradecyl]-3,5-bis(trifluoromethyl)benzene is sourced from PubChem (CID 151548210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).