2-[4-[3,5-bis(trifluoromethyl)phenyl]butyl]-1,1-di(propan-2-yloxy)decan-1-ol

C28H44F6O3 — CID 151450760

IUPAC2-[4-[3,5-bis(trifluoromethyl)phenyl]butyl]-1,1-di(propan-2-yloxy)decan-1-ol
SMILESCCCCCCCCC(CCCCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(O)(OC(C)C)OC(C)C
InChIInChI=1S/C28H44F6O3/c1-6-7-8-9-10-11-15-23(28(35,36-20(2)3)37-21(4)5)16-13-12-14-22-17-24(26(29,30)31)19-25(18-22)27(32,33)34/h17-21,23,35H,6-16H2,1-5H3
InChIKeyPGLDBSLFTCPDOJ-UHFFFAOYSA-N
MW542.65 g/mol
LogP9.30
Rot. Bonds17

About 2-[4-[3,5-bis(trifluoromethyl)phenyl]butyl]-1,1-di(propan-2-yloxy)decan-1-ol

2-[4-[3,5-bis(trifluoromethyl)phenyl]butyl]-1,1-di(propan-2-yloxy)decan-1-ol (PubChem CID 151450760) has the molecular formula C28H44F6O3 and a molecular weight of 542.65 g/mol. Its IUPAC name is 2-[4-[3,5-bis(trifluoromethyl)phenyl]butyl]-1,1-di(propan-2-yloxy)decan-1-ol.

Molecular Properties

Compound Name2-[4-[3,5-bis(trifluoromethyl)phenyl]butyl]-1,1-di(propan-2-yloxy)decan-1-ol
PubChem CID151450760
Molecular FormulaC28H44F6O3
Molecular Weight542.65 g/mol
Exact Mass542.32
IUPAC Name2-[4-[3,5-bis(trifluoromethyl)phenyl]butyl]-1,1-di(propan-2-yloxy)decan-1-ol
SMILESCCCCCCCCC(CCCCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(O)(OC(C)C)OC(C)C
InChIInChI=1S/C28H44F6O3/c1-6-7-8-9-10-11-15-23(28(35,36-20(2)3)37-21(4)5)16-13-12-14-22-17-24(26(29,30)31)19-25(18-22)27(32,33)34/h17-21,23,35H,6-16H2,1-5H3
InChIKeyPGLDBSLFTCPDOJ-UHFFFAOYSA-N
XLogP9.30
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.65
LogP ≤ 59.30
H-Bond Donors ≤ 51
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

2-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]decane-1,1,1-triol
CID 151231987
1-[6-(2-ethoxypropan-2-yl)tetradecyl]-3,5-bis(trifluoromethyl)benzene
CID 151548210
2-[5-(2,3,4,5,6-pentafluorophenyl)pentyl]-1,1-di(propan-2-yloxy)decan-1-ol
CID 151900182
1-(trifluoromethyl)-4-[3-[tri(propan-2-yloxy)methyl]undecyl]benzene
CID 150856702
2-methyl-3-propan-2-yl-4-[6-[4-(trifluoromethyl)phenyl]hexyl]dodecan-3-ol
CID 151150657
1,3-bis(trifluoromethyl)-5-[2-(tripropoxymethyl)decyl]benzene
CID 152607053
1,1-diethoxy-2-[[3-(trifluoromethyl)phenyl]methyl]decan-1-ol
CID 150655129
1-butyl-3-methoxy-5-(trifluoromethyl)benzene
CID 123460618
[3-butyl-5-(trifluoromethyl)phenyl]methanol
CID 118268639
1-[4-(1,1-dimethoxypropyl)dodecyl]-4-(trifluoromethyl)benzene
CID 152548606
2-[3-(3,4-difluorophenyl)propyl]-1,1-diethoxydecan-1-ol
CID 152503932
1,2,3-trifluoro-5-[2-[tri(propan-2-yloxy)methyl]decyl]benzene
CID 150622885

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3,5-bis(trifluoromethyl)phenyl]butyl]-1,1-di(propan-2-yloxy)decan-1-ol?
The IUPAC name of 2-[4-[3,5-bis(trifluoromethyl)phenyl]butyl]-1,1-di(propan-2-yloxy)decan-1-ol (CID 151450760) is 2-[4-[3,5-bis(trifluoromethyl)phenyl]butyl]-1,1-di(propan-2-yloxy)decan-1-ol.
What is the SMILES notation for 2-[4-[3,5-bis(trifluoromethyl)phenyl]butyl]-1,1-di(propan-2-yloxy)decan-1-ol?
The canonical SMILES for 2-[4-[3,5-bis(trifluoromethyl)phenyl]butyl]-1,1-di(propan-2-yloxy)decan-1-ol is CCCCCCCCC(CCCCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(O)(OC(C)C)OC(C)C.
What is the InChIKey of 2-[4-[3,5-bis(trifluoromethyl)phenyl]butyl]-1,1-di(propan-2-yloxy)decan-1-ol?
The InChIKey is PGLDBSLFTCPDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44F6O3/c1-6-7-8-9-10-11-15-23(28(35,36-20(2)3)37-21(4)5)16-13-12-14-22-17-24(26(29,30)31)19-25(18-22)27(32,33)34/h17-21,23,35H,6-16H2,1-5H3.
What are the key properties of 2-[4-[3,5-bis(trifluoromethyl)phenyl]butyl]-1,1-di(propan-2-yloxy)decan-1-ol?
2-[4-[3,5-bis(trifluoromethyl)phenyl]butyl]-1,1-di(propan-2-yloxy)decan-1-ol has a molecular weight of 542.65 g/mol, XLogP of 9.30, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3,5-bis(trifluoromethyl)phenyl]butyl]-1,1-di(propan-2-yloxy)decan-1-ol is sourced from PubChem (CID 151450760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).