CID 155684940

C19H29BF3O — CID 155684940

IUPAC—
SMILESCCC(C)C(C)C.CCC([B]C(C)=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H13BF3O.C7H16/c1-3-11(13-8(2)17)9-4-6-10(7-5-9)12(14,15)16;1-5-7(4)6(2)3/h4-7,11H,3H2,1-2H3;6-7H,5H2,1-4H3
InChIKeyWLTCRGHPLWOPEB-UHFFFAOYSA-N
MW341.25 g/mol
LogP6.10
Rot. Bonds6

About CID 155684940

CID 155684940 (PubChem CID 155684940) has the molecular formula C19H29BF3O and a molecular weight of 341.25 g/mol.

Molecular Properties

Compound NameCID 155684940
PubChem CID155684940
Molecular FormulaC19H29BF3O
Molecular Weight341.25 g/mol
Exact Mass341.23
IUPAC Name—
SMILESCCC(C)C(C)C.CCC([B]C(C)=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H13BF3O.C7H16/c1-3-11(13-8(2)17)9-4-6-10(7-5-9)12(14,15)16;1-5-7(4)6(2)3/h4-7,11H,3H2,1-2H3;6-7H,5H2,1-4H3
InChIKeyWLTCRGHPLWOPEB-UHFFFAOYSA-N
XLogP6.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.25
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S,3S)-3-methylpentan-2-yl]-4-(trifluoromethyl)benzene
CID 162611871
3-[4-(trifluoromethyl)phenyl]pentan-2-one
CID 63196921
1-(trifluoromethyl)-4-[1-[4-(trifluoromethyl)phenyl]propyl]benzene
CID 89021612
propan-2-yl 2-[4-(trifluoromethyl)phenyl]butanoate
CID 162537342
(1R)-1-[4-(trifluoromethyl)phenyl]propan-1-ol
CID 10192650
(1R,2S,4S,5R)-1,5-dihydroxy-2,4-dimethyl-1,5-bis[4-(trifluoromethyl)phenyl]pentan-3-one
CID 177451871
(1S)-2-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butan-1-amine
CID 171231162
[(2S,3R)-3-acetyloxy-2-methyl-3-[4-(trifluoromethyl)phenyl]propyl] acetate
CID 46854298
(4R)-4-hydroxy-4-[4-(trifluoromethyl)phenyl]butan-2-one
CID 11593826
1-methoxy-1-[4-(trifluoromethyl)phenyl]butan-2-one
CID 83225734
1-(2,5-dimethylhexan-3-yl)-4-(trifluoromethyl)benzene
CID 144748476
N'-ethyl-N'-[1-[4-(trifluoromethyl)phenyl]ethyl]oxamide
CID 169111183

Frequently Asked Questions

What is the IUPAC name of CID 155684940?
The IUPAC name of CID 155684940 (CID 155684940) is not available.
What is the SMILES notation for CID 155684940?
The canonical SMILES for CID 155684940 is CCC(C)C(C)C.CCC([B]C(C)=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of CID 155684940?
The InChIKey is WLTCRGHPLWOPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BF3O.C7H16/c1-3-11(13-8(2)17)9-4-6-10(7-5-9)12(14,15)16;1-5-7(4)6(2)3/h4-7,11H,3H2,1-2H3;6-7H,5H2,1-4H3.
What are the key properties of CID 155684940?
CID 155684940 has a molecular weight of 341.25 g/mol, XLogP of 6.10, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155684940 is sourced from PubChem (CID 155684940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).