N-[2,4-bis(3,4-dimethoxyphenyl)-1,1,1,5,5,5-hexafluoropentan-3-ylidene]hydroxylamine

C21H21F6NO5 — CID 150979682

IUPACN-[2,4-bis(3,4-dimethoxyphenyl)-1,1,1,5,5,5-hexafluoropentan-3-ylidene]hydroxylamine
SMILESCOc1ccc(C(C(=NO)C(c2ccc(OC)c(OC)c2)C(F)(F)F)C(F)(F)F)cc1OC
InChIInChI=1S/C21H21F6NO5/c1-30-13-7-5-11(9-15(13)32-3)17(20(22,23)24)19(28-29)18(21(25,26)27)12-6-8-14(31-2)16(10-12)33-4/h5-10,17-18,29H,1-4H3
InChIKeyLPVDZEWFLRQEPN-UHFFFAOYSA-N
MW481.39 g/mol
LogP5.54
Rot. Bonds8

About N-[2,4-bis(3,4-dimethoxyphenyl)-1,1,1,5,5,5-hexafluoropentan-3-ylidene]hydroxylamine

N-[2,4-bis(3,4-dimethoxyphenyl)-1,1,1,5,5,5-hexafluoropentan-3-ylidene]hydroxylamine (PubChem CID 150979682) has the molecular formula C21H21F6NO5 and a molecular weight of 481.39 g/mol. Its IUPAC name is N-[2,4-bis(3,4-dimethoxyphenyl)-1,1,1,5,5,5-hexafluoropentan-3-ylidene]hydroxylamine.

Molecular Properties

Compound NameN-[2,4-bis(3,4-dimethoxyphenyl)-1,1,1,5,5,5-hexafluoropentan-3-ylidene]hydroxylamine
PubChem CID150979682
Molecular FormulaC21H21F6NO5
Molecular Weight481.39 g/mol
Exact Mass481.13
IUPAC NameN-[2,4-bis(3,4-dimethoxyphenyl)-1,1,1,5,5,5-hexafluoropentan-3-ylidene]hydroxylamine
SMILESCOc1ccc(C(C(=NO)C(c2ccc(OC)c(OC)c2)C(F)(F)F)C(F)(F)F)cc1OC
InChIInChI=1S/C21H21F6NO5/c1-30-13-7-5-11(9-15(13)32-3)17(20(22,23)24)19(28-29)18(21(25,26)27)12-6-8-14(31-2)16(10-12)33-4/h5-10,17-18,29H,1-4H3
InChIKeyLPVDZEWFLRQEPN-UHFFFAOYSA-N
XLogP5.54
TPSA69.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.39
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-3-amino-3-(3,4-dimethoxyphenyl)-1,1,1-trifluoropropan-2-ol
CID 171162207
(2R,3R)-3-amino-3-(3,4-dimethoxyphenyl)-1,1,1-trifluoropropan-2-ol
CID 171160776
(1R,3R)-3-amino-1-(3,4-dimethoxyphenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride
CID 171237871
(1S,3R)-3-amino-1-(3,4-dimethoxyphenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride
CID 171237565
1,2-bis(3,4-dimethoxyphenyl)ethane-1,2-diol
CID 11461770
2-(3,4-dimethoxyphenyl)-3,3,3-trifluoropropan-1-amine
CID 70589172
(2R)-2-[[1-(3,4-dimethoxyphenyl)-2,2,2-trifluoroethyl]amino]propan-1-ol
CID 136588867
(1R)-1-(3,4-dimethoxyphenyl)propan-1-ol
CID 873110
(1S)-1-(3,4-dimethoxyphenyl)-2,2-difluoroethanamine
CID 28973213
1,2-dimethoxy-4-[(1R)-1,2,2,2-tetrachloroethyl]benzene
CID 6932906
2-(3,4-dimethoxyphenyl)-2-fluoroacetic acid
CID 53441736
2-[1-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 62359901

Frequently Asked Questions

What is the IUPAC name of N-[2,4-bis(3,4-dimethoxyphenyl)-1,1,1,5,5,5-hexafluoropentan-3-ylidene]hydroxylamine?
The IUPAC name of N-[2,4-bis(3,4-dimethoxyphenyl)-1,1,1,5,5,5-hexafluoropentan-3-ylidene]hydroxylamine (CID 150979682) is N-[2,4-bis(3,4-dimethoxyphenyl)-1,1,1,5,5,5-hexafluoropentan-3-ylidene]hydroxylamine.
What is the SMILES notation for N-[2,4-bis(3,4-dimethoxyphenyl)-1,1,1,5,5,5-hexafluoropentan-3-ylidene]hydroxylamine?
The canonical SMILES for N-[2,4-bis(3,4-dimethoxyphenyl)-1,1,1,5,5,5-hexafluoropentan-3-ylidene]hydroxylamine is COc1ccc(C(C(=NO)C(c2ccc(OC)c(OC)c2)C(F)(F)F)C(F)(F)F)cc1OC.
What is the InChIKey of N-[2,4-bis(3,4-dimethoxyphenyl)-1,1,1,5,5,5-hexafluoropentan-3-ylidene]hydroxylamine?
The InChIKey is LPVDZEWFLRQEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F6NO5/c1-30-13-7-5-11(9-15(13)32-3)17(20(22,23)24)19(28-29)18(21(25,26)27)12-6-8-14(31-2)16(10-12)33-4/h5-10,17-18,29H,1-4H3.
What are the key properties of N-[2,4-bis(3,4-dimethoxyphenyl)-1,1,1,5,5,5-hexafluoropentan-3-ylidene]hydroxylamine?
N-[2,4-bis(3,4-dimethoxyphenyl)-1,1,1,5,5,5-hexafluoropentan-3-ylidene]hydroxylamine has a molecular weight of 481.39 g/mol, XLogP of 5.54, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-bis(3,4-dimethoxyphenyl)-1,1,1,5,5,5-hexafluoropentan-3-ylidene]hydroxylamine is sourced from PubChem (CID 150979682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).