[2,6-bis(trifluoromethyl)phenyl]-(4-hexoxyphenyl)phosphanylmethanone

C21H21F6O2P — CID 18513556

IUPAC[2,6-bis(trifluoromethyl)phenyl]-(4-hexoxyphenyl)phosphanylmethanone
SMILESCCCCCCOc1ccc(PC(=O)c2c(C(F)(F)F)cccc2C(F)(F)F)cc1
InChIInChI=1S/C21H21F6O2P/c1-2-3-4-5-13-29-14-9-11-15(12-10-14)30-19(28)18-16(20(22,23)24)7-6-8-17(18)21(25,26)27/h6-12,30H,2-5,13H2,1H3
InChIKeyBGHMCNFNCURNSP-UHFFFAOYSA-N
MW450.36 g/mol
LogP6.83
Rot. Bonds9

About [2,6-bis(trifluoromethyl)phenyl]-(4-hexoxyphenyl)phosphanylmethanone

[2,6-bis(trifluoromethyl)phenyl]-(4-hexoxyphenyl)phosphanylmethanone (PubChem CID 18513556) has the molecular formula C21H21F6O2P and a molecular weight of 450.36 g/mol. Its IUPAC name is [2,6-bis(trifluoromethyl)phenyl]-(4-hexoxyphenyl)phosphanylmethanone.

Molecular Properties

Compound Name[2,6-bis(trifluoromethyl)phenyl]-(4-hexoxyphenyl)phosphanylmethanone
PubChem CID18513556
Molecular FormulaC21H21F6O2P
Molecular Weight450.36 g/mol
Exact Mass450.12
IUPAC Name[2,6-bis(trifluoromethyl)phenyl]-(4-hexoxyphenyl)phosphanylmethanone
SMILESCCCCCCOc1ccc(PC(=O)c2c(C(F)(F)F)cccc2C(F)(F)F)cc1
InChIInChI=1S/C21H21F6O2P/c1-2-3-4-5-13-29-14-9-11-15(12-10-14)30-19(28)18-16(20(22,23)24)7-6-8-17(18)21(25,26)27/h6-12,30H,2-5,13H2,1H3
InChIKeyBGHMCNFNCURNSP-UHFFFAOYSA-N
XLogP6.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.36
LogP ≤ 56.83
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

lithium;[2,6-bis(trifluoromethyl)phenyl]-[4-(2-ethylhexoxy)phenyl]phosphanylmethanone;hydride
CID 173245898
lithium;(2,6-dichlorophenyl)-(4-pentoxyphenyl)phosphanylmethanone;hydride
CID 173244543
(2-chloro-6-methoxyphenyl)-(4-hexoxyphenyl)phosphanylmethanone
CID 70016712
lithium (4-butoxyphenyl)phosphanyl-(2,6-dichlorophenyl)methanone
CID 18514531
lithium;(4-butoxyphenyl)phosphanyl-(2,6-dimethylphenyl)methanone;hydride
CID 173245275
lithium;(2-chloro-6-methylphenyl)-(4-hexoxyphenyl)phosphanylmethanone;hydride
CID 173245206
lithium;(4-tert-butyl-2,6-dimethylphenyl)-(4-hexoxyphenyl)phosphanylmethanone;hydride
CID 173244584
lithium;[2,6-bis(trifluoromethyl)phenyl]-(4-butan-2-yloxyphenyl)phosphanylmethanone;hydride
CID 173243904
lithium (4-pentoxyphenyl)phosphanyl-(2,4,6-trimethylphenyl)methanone
CID 18514482
lithium (4-hexoxyphenyl)phosphanyl-(2,3,4,6-tetramethylphenyl)methanone
CID 18514332
(2,6-dimethylphenyl)-(4-propoxyphenyl)phosphanylmethanone
CID 18513885
lithium;[2,6-bis(trifluoromethyl)phenyl]-(4-methylphenyl)phosphanylmethanone;hydride
CID 173245177

Frequently Asked Questions

What is the IUPAC name of [2,6-bis(trifluoromethyl)phenyl]-(4-hexoxyphenyl)phosphanylmethanone?
The IUPAC name of [2,6-bis(trifluoromethyl)phenyl]-(4-hexoxyphenyl)phosphanylmethanone (CID 18513556) is [2,6-bis(trifluoromethyl)phenyl]-(4-hexoxyphenyl)phosphanylmethanone.
What is the SMILES notation for [2,6-bis(trifluoromethyl)phenyl]-(4-hexoxyphenyl)phosphanylmethanone?
The canonical SMILES for [2,6-bis(trifluoromethyl)phenyl]-(4-hexoxyphenyl)phosphanylmethanone is CCCCCCOc1ccc(PC(=O)c2c(C(F)(F)F)cccc2C(F)(F)F)cc1.
What is the InChIKey of [2,6-bis(trifluoromethyl)phenyl]-(4-hexoxyphenyl)phosphanylmethanone?
The InChIKey is BGHMCNFNCURNSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F6O2P/c1-2-3-4-5-13-29-14-9-11-15(12-10-14)30-19(28)18-16(20(22,23)24)7-6-8-17(18)21(25,26)27/h6-12,30H,2-5,13H2,1H3.
What are the key properties of [2,6-bis(trifluoromethyl)phenyl]-(4-hexoxyphenyl)phosphanylmethanone?
[2,6-bis(trifluoromethyl)phenyl]-(4-hexoxyphenyl)phosphanylmethanone has a molecular weight of 450.36 g/mol, XLogP of 6.83, 9 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]-(4-hexoxyphenyl)phosphanylmethanone is sourced from PubChem (CID 18513556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).