(3-phenyl-1-tributylstannylpropyl) 4-(trifluoromethyl)benzoate

C29H41F3O2Sn — CID 51002967

IUPAC(3-phenyl-1-tributylstannylpropyl) 4-(trifluoromethyl)benzoate
SMILESCCCC[Sn](CCCC)(CCCC)C(CCc1ccccc1)OC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H14F3O2.3C4H9.Sn/c18-17(19,20)15-10-8-14(9-11-15)16(21)22-12-4-7-13-5-2-1-3-6-13;3*1-3-4-2;/h1-3,5-6,8-12H,4,7H2;3*1,3-4H2,2H3;
InChIKeyWFOQFUWQVMLTQI-UHFFFAOYSA-N
MW597.35 g/mol
LogP9.25
Rot. Bonds15

About (3-phenyl-1-tributylstannylpropyl) 4-(trifluoromethyl)benzoate

(3-phenyl-1-tributylstannylpropyl) 4-(trifluoromethyl)benzoate (PubChem CID 51002967) has the molecular formula C29H41F3O2Sn and a molecular weight of 597.35 g/mol. Its IUPAC name is (3-phenyl-1-tributylstannylpropyl) 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name(3-phenyl-1-tributylstannylpropyl) 4-(trifluoromethyl)benzoate
PubChem CID51002967
Molecular FormulaC29H41F3O2Sn
Molecular Weight597.35 g/mol
Exact Mass598.21
IUPAC Name(3-phenyl-1-tributylstannylpropyl) 4-(trifluoromethyl)benzoate
SMILESCCCC[Sn](CCCC)(CCCC)C(CCc1ccccc1)OC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H14F3O2.3C4H9.Sn/c18-17(19,20)15-10-8-14(9-11-15)16(21)22-12-4-7-13-5-2-1-3-6-13;3*1-3-4-2;/h1-3,5-6,8-12H,4,7H2;3*1,3-4H2,2H3;
InChIKeyWFOQFUWQVMLTQI-UHFFFAOYSA-N
XLogP9.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.35
LogP ≤ 59.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-(trifluoromethyl)benzoate
CID 7859898
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 4-(trifluoromethyl)benzoate
CID 71823627
benzhydryl 4-(trifluoromethyl)benzoate
CID 132819939
methyl (E)-5-phenyl-2-[4-(trifluoromethyl)phenyl]pent-2-enoate
CID 177485671
1-octyl-4-phenylbenzene;4-(1,1,1-trifluorooctan-2-yloxycarbonyl)benzoic acid
CID 67797801
ethyl 4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoate
CID 118033133
1,1,1-trifluorododecan-2-yl benzoate
CID 139882514
[6-(4-butylbenzoyl)oxy-5-methylnonan-4-yl] 4-butylbenzoate
CID 121293643
hex-1-en-2-yl 4-(trifluoromethyl)benzoate
CID 11425746
[(2S)-1,1,1-trifluorooctan-2-yl] 4-phenylmethoxybenzoate
CID 14549214
[1-anilino-2-[(4-hydroxyphenyl)carbamoyl]-1-oxohexan-3-yl] 4-butylbenzoate
CID 142769815
2,2-dimethyl-N-[3-phenyl-1-[4-(trifluoromethyl)phenyl]propyl]propanamide
CID 102200140

Frequently Asked Questions

What is the IUPAC name of (3-phenyl-1-tributylstannylpropyl) 4-(trifluoromethyl)benzoate?
The IUPAC name of (3-phenyl-1-tributylstannylpropyl) 4-(trifluoromethyl)benzoate (CID 51002967) is (3-phenyl-1-tributylstannylpropyl) 4-(trifluoromethyl)benzoate.
What is the SMILES notation for (3-phenyl-1-tributylstannylpropyl) 4-(trifluoromethyl)benzoate?
The canonical SMILES for (3-phenyl-1-tributylstannylpropyl) 4-(trifluoromethyl)benzoate is CCCC[Sn](CCCC)(CCCC)C(CCc1ccccc1)OC(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (3-phenyl-1-tributylstannylpropyl) 4-(trifluoromethyl)benzoate?
The InChIKey is WFOQFUWQVMLTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3O2.3C4H9.Sn/c18-17(19,20)15-10-8-14(9-11-15)16(21)22-12-4-7-13-5-2-1-3-6-13;3*1-3-4-2;/h1-3,5-6,8-12H,4,7H2;3*1,3-4H2,2H3;.
What are the key properties of (3-phenyl-1-tributylstannylpropyl) 4-(trifluoromethyl)benzoate?
(3-phenyl-1-tributylstannylpropyl) 4-(trifluoromethyl)benzoate has a molecular weight of 597.35 g/mol, XLogP of 9.25, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenyl-1-tributylstannylpropyl) 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 51002967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).