1-(trifluoromethyl)-3-[4-(1,1,1-tripropoxydecan-2-yl)phenyl]benzene

C32H47F3O3 — CID 150605079

IUPAC1-(trifluoromethyl)-3-[4-(1,1,1-tripropoxydecan-2-yl)phenyl]benzene
SMILESCCCCCCCCC(c1ccc(-c2cccc(C(F)(F)F)c2)cc1)C(OCCC)(OCCC)OCCC
InChIInChI=1S/C32H47F3O3/c1-5-9-10-11-12-13-17-30(32(36-22-6-2,37-23-7-3)38-24-8-4)27-20-18-26(19-21-27)28-15-14-16-29(25-28)31(33,34)35/h14-16,18-21,25,30H,5-13,17,22-24H2,1-4H3
InChIKeyISRWFHXFCONABJ-UHFFFAOYSA-N
MW536.72 g/mol
LogP10.14
Rot. Bonds19

About 1-(trifluoromethyl)-3-[4-(1,1,1-tripropoxydecan-2-yl)phenyl]benzene

1-(trifluoromethyl)-3-[4-(1,1,1-tripropoxydecan-2-yl)phenyl]benzene (PubChem CID 150605079) has the molecular formula C32H47F3O3 and a molecular weight of 536.72 g/mol. Its IUPAC name is 1-(trifluoromethyl)-3-[4-(1,1,1-tripropoxydecan-2-yl)phenyl]benzene.

Molecular Properties

Compound Name1-(trifluoromethyl)-3-[4-(1,1,1-tripropoxydecan-2-yl)phenyl]benzene
PubChem CID150605079
Molecular FormulaC32H47F3O3
Molecular Weight536.72 g/mol
Exact Mass536.35
IUPAC Name1-(trifluoromethyl)-3-[4-(1,1,1-tripropoxydecan-2-yl)phenyl]benzene
SMILESCCCCCCCCC(c1ccc(-c2cccc(C(F)(F)F)c2)cc1)C(OCCC)(OCCC)OCCC
InChIInChI=1S/C32H47F3O3/c1-5-9-10-11-12-13-17-30(32(36-22-6-2,37-23-7-3)38-24-8-4)27-20-18-26(19-21-27)28-15-14-16-29(25-28)31(33,34)35/h14-16,18-21,25,30H,5-13,17,22-24H2,1-4H3
InChIKeyISRWFHXFCONABJ-UHFFFAOYSA-N
XLogP10.14
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.72
LogP ≤ 510.14
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-butyl-4-(1,1,1-tributoxydecan-2-yl)benzene
CID 150583077
1,2,3,4-tetrafluoro-5-(1,1,1-tripropoxydecan-2-yl)benzene
CID 151165053
1,3-bis(trifluoromethyl)-5-[2-(tripropoxymethyl)decyl]benzene
CID 152607053
ethane;1-[4-[4-(trifluoromethyl)phenyl]phenyl]heptan-1-ol
CID 143149816
1-chloro-4-(1,1,1-triethoxydecan-2-yl)benzene
CID 151553765
(1R)-1-[3-(trifluoromethyl)phenyl]hexan-1-amine;hydrochloride
CID 171206800
N-methyl-1-[3-(trifluoromethyl)phenyl]nonan-1-amine
CID 63414431
1-hexyl-3-[4-(trifluoromethyl)phenyl]benzene
CID 91286869
1-[3-(trifluoromethyl)phenyl]nonylhydrazine
CID 105193857
ethoxy-dimethoxy-[4-[3-(trifluoromethyl)phenyl]phenyl]silane
CID 90173483
1-[3-(trifluoromethyl)phenyl]octan-2-ol
CID 65149077
dihydroxy-methoxy-[4-[3-(trifluoromethyl)phenyl]phenyl]silane
CID 90171711

Frequently Asked Questions

What is the IUPAC name of 1-(trifluoromethyl)-3-[4-(1,1,1-tripropoxydecan-2-yl)phenyl]benzene?
The IUPAC name of 1-(trifluoromethyl)-3-[4-(1,1,1-tripropoxydecan-2-yl)phenyl]benzene (CID 150605079) is 1-(trifluoromethyl)-3-[4-(1,1,1-tripropoxydecan-2-yl)phenyl]benzene.
What is the SMILES notation for 1-(trifluoromethyl)-3-[4-(1,1,1-tripropoxydecan-2-yl)phenyl]benzene?
The canonical SMILES for 1-(trifluoromethyl)-3-[4-(1,1,1-tripropoxydecan-2-yl)phenyl]benzene is CCCCCCCCC(c1ccc(-c2cccc(C(F)(F)F)c2)cc1)C(OCCC)(OCCC)OCCC.
What is the InChIKey of 1-(trifluoromethyl)-3-[4-(1,1,1-tripropoxydecan-2-yl)phenyl]benzene?
The InChIKey is ISRWFHXFCONABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47F3O3/c1-5-9-10-11-12-13-17-30(32(36-22-6-2,37-23-7-3)38-24-8-4)27-20-18-26(19-21-27)28-15-14-16-29(25-28)31(33,34)35/h14-16,18-21,25,30H,5-13,17,22-24H2,1-4H3.
What are the key properties of 1-(trifluoromethyl)-3-[4-(1,1,1-tripropoxydecan-2-yl)phenyl]benzene?
1-(trifluoromethyl)-3-[4-(1,1,1-tripropoxydecan-2-yl)phenyl]benzene has a molecular weight of 536.72 g/mol, XLogP of 10.14, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trifluoromethyl)-3-[4-(1,1,1-tripropoxydecan-2-yl)phenyl]benzene is sourced from PubChem (CID 150605079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).