2-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]decane-1,1,1-triol

C20H28F6O3 — CID 151231987

IUPAC2-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]decane-1,1,1-triol
SMILESCCCCCCCCC(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(O)(O)O
InChIInChI=1S/C20H28F6O3/c1-2-3-4-5-6-7-8-15(20(27,28)29)10-9-14-11-16(18(21,22)23)13-17(12-14)19(24,25)26/h11-13,15,27-29H,2-10H2,1H3
InChIKeyNOMFUASAKXWMRZ-UHFFFAOYSA-N
MW430.43 g/mol
LogP5.65
Rot. Bonds11

About 2-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]decane-1,1,1-triol

2-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]decane-1,1,1-triol (PubChem CID 151231987) has the molecular formula C20H28F6O3 and a molecular weight of 430.43 g/mol. Its IUPAC name is 2-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]decane-1,1,1-triol.

Molecular Properties

Compound Name2-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]decane-1,1,1-triol
PubChem CID151231987
Molecular FormulaC20H28F6O3
Molecular Weight430.43 g/mol
Exact Mass430.19
IUPAC Name2-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]decane-1,1,1-triol
SMILESCCCCCCCCC(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(O)(O)O
InChIInChI=1S/C20H28F6O3/c1-2-3-4-5-6-7-8-15(20(27,28)29)10-9-14-11-16(18(21,22)23)13-17(12-14)19(24,25)26/h11-13,15,27-29H,2-10H2,1H3
InChIKeyNOMFUASAKXWMRZ-UHFFFAOYSA-N
XLogP5.65
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.43
LogP ≤ 55.65
H-Bond Donors ≤ 53
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-[4-[3,5-bis(trifluoromethyl)phenyl]butyl]-1,1-di(propan-2-yloxy)decan-1-ol
CID 151450760
1-[6-(2-ethoxypropan-2-yl)tetradecyl]-3,5-bis(trifluoromethyl)benzene
CID 151548210
1,3-bis(trifluoromethyl)-5-[2-(tripropoxymethyl)decyl]benzene
CID 152607053
2-methyl-3-propan-2-yl-4-[6-[4-(trifluoromethyl)phenyl]hexyl]dodecan-3-ol
CID 151150657
1-(trifluoromethyl)-4-[3-[tri(propan-2-yloxy)methyl]undecyl]benzene
CID 150856702
2-[3-propyl-5-(trifluoromethyl)phenyl]propan-2-ol
CID 162614763
[3-butyl-5-(trifluoromethyl)phenyl]methanol
CID 118268639
1,1-diethoxy-2-[[3-(trifluoromethyl)phenyl]methyl]decan-1-ol
CID 150655129
1,3-dipropyl-5-(trifluoromethyl)benzene
CID 58332275
1-[3,5-bis(trifluoromethyl)phenyl]-3-(4-hexylphenyl)thiourea
CID 102145754
1-[3-(trifluoromethyl)phenyl]octan-2-ol
CID 65149077
1-tetradecyl-4-(trifluoromethyl)benzene
CID 15527477

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]decane-1,1,1-triol?
The IUPAC name of 2-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]decane-1,1,1-triol (CID 151231987) is 2-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]decane-1,1,1-triol.
What is the SMILES notation for 2-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]decane-1,1,1-triol?
The canonical SMILES for 2-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]decane-1,1,1-triol is CCCCCCCCC(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(O)(O)O.
What is the InChIKey of 2-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]decane-1,1,1-triol?
The InChIKey is NOMFUASAKXWMRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F6O3/c1-2-3-4-5-6-7-8-15(20(27,28)29)10-9-14-11-16(18(21,22)23)13-17(12-14)19(24,25)26/h11-13,15,27-29H,2-10H2,1H3.
What are the key properties of 2-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]decane-1,1,1-triol?
2-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]decane-1,1,1-triol has a molecular weight of 430.43 g/mol, XLogP of 5.65, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]decane-1,1,1-triol is sourced from PubChem (CID 151231987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).