[2,6-bis(trifluoromethyl)phenyl]-[hexyl(phenyl)phosphoryl]methanone

C21H21F6O2P — CID 18514315

IUPAC[2,6-bis(trifluoromethyl)phenyl]-[hexyl(phenyl)phosphoryl]methanone
SMILESCCCCCCP(=O)(C(=O)c1c(C(F)(F)F)cccc1C(F)(F)F)c1ccccc1
InChIInChI=1S/C21H21F6O2P/c1-2-3-4-8-14-30(29,15-10-6-5-7-11-15)19(28)18-16(20(22,23)24)12-9-13-17(18)21(25,26)27/h5-7,9-13H,2-4,8,14H2,1H3
InChIKeyPJFHHTWKEJSISQ-UHFFFAOYSA-N
MW450.36 g/mol
LogP7.13
Rot. Bonds8

About [2,6-bis(trifluoromethyl)phenyl]-[hexyl(phenyl)phosphoryl]methanone

[2,6-bis(trifluoromethyl)phenyl]-[hexyl(phenyl)phosphoryl]methanone (PubChem CID 18514315) has the molecular formula C21H21F6O2P and a molecular weight of 450.36 g/mol. Its IUPAC name is [2,6-bis(trifluoromethyl)phenyl]-[hexyl(phenyl)phosphoryl]methanone.

Molecular Properties

Compound Name[2,6-bis(trifluoromethyl)phenyl]-[hexyl(phenyl)phosphoryl]methanone
PubChem CID18514315
Molecular FormulaC21H21F6O2P
Molecular Weight450.36 g/mol
Exact Mass450.12
IUPAC Name[2,6-bis(trifluoromethyl)phenyl]-[hexyl(phenyl)phosphoryl]methanone
SMILESCCCCCCP(=O)(C(=O)c1c(C(F)(F)F)cccc1C(F)(F)F)c1ccccc1
InChIInChI=1S/C21H21F6O2P/c1-2-3-4-8-14-30(29,15-10-6-5-7-11-15)19(28)18-16(20(22,23)24)12-9-13-17(18)21(25,26)27/h5-7,9-13H,2-4,8,14H2,1H3
InChIKeyPJFHHTWKEJSISQ-UHFFFAOYSA-N
XLogP7.13
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.36
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2,6-dimethylphenyl)-[dodecyl(phenyl)phosphoryl]methanone
CID 18514413
(4-tert-butyl-2,6-dimethylphenyl)-[heptyl(phenyl)phosphoryl]methanone
CID 18514166
[pentyl(phenyl)phosphoryl]-(2,4,6-trimethoxyphenyl)methanone
CID 18514103
[butyl(phenyl)phosphoryl]-[2-[butyl(phenyl)phosphoryl]carbonylphenyl]methanone
CID 58825409
[2,6-bis(trifluoromethyl)phenyl]-[(2,6-dibromobenzoyl)-phenylphosphoryl]methanone
CID 18515048
N-octadecyl-2-(trifluoromethyl)benzamide
CID 91726413
N-hexadecyl-2-(trifluoromethyl)benzamide
CID 91726412
octyl 2-fluoro-6-(trifluoromethyl)benzoate
CID 91730635
pentyl 3-[2,6-bis(trifluoromethyl)phenyl]-3-oxo-2-phenylpropanoate
CID 18513815
(2-chloro-6-methoxyphenyl)-[phenyl(propyl)phosphoryl]methanone
CID 18514206
N-[[2-(trifluoromethyl)phenyl]methylideneamino]decanamide
CID 5075472
N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]octadecanamide
CID 45054433

Frequently Asked Questions

What is the IUPAC name of [2,6-bis(trifluoromethyl)phenyl]-[hexyl(phenyl)phosphoryl]methanone?
The IUPAC name of [2,6-bis(trifluoromethyl)phenyl]-[hexyl(phenyl)phosphoryl]methanone (CID 18514315) is [2,6-bis(trifluoromethyl)phenyl]-[hexyl(phenyl)phosphoryl]methanone.
What is the SMILES notation for [2,6-bis(trifluoromethyl)phenyl]-[hexyl(phenyl)phosphoryl]methanone?
The canonical SMILES for [2,6-bis(trifluoromethyl)phenyl]-[hexyl(phenyl)phosphoryl]methanone is CCCCCCP(=O)(C(=O)c1c(C(F)(F)F)cccc1C(F)(F)F)c1ccccc1.
What is the InChIKey of [2,6-bis(trifluoromethyl)phenyl]-[hexyl(phenyl)phosphoryl]methanone?
The InChIKey is PJFHHTWKEJSISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F6O2P/c1-2-3-4-8-14-30(29,15-10-6-5-7-11-15)19(28)18-16(20(22,23)24)12-9-13-17(18)21(25,26)27/h5-7,9-13H,2-4,8,14H2,1H3.
What are the key properties of [2,6-bis(trifluoromethyl)phenyl]-[hexyl(phenyl)phosphoryl]methanone?
[2,6-bis(trifluoromethyl)phenyl]-[hexyl(phenyl)phosphoryl]methanone has a molecular weight of 450.36 g/mol, XLogP of 7.13, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-bis(trifluoromethyl)phenyl]-[hexyl(phenyl)phosphoryl]methanone is sourced from PubChem (CID 18514315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).