(NE)-N-[[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethyl)phenyl]methylidene]hydroxylamine

C23H26F3NO — CID 59065278

IUPAC(NE)-N-[[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethyl)phenyl]methylidene]hydroxylamine
SMILESCc1cc2c(cc1-c1cc(/C=N/O)ccc1C(F)(F)F)C(C)(C)CCC2(C)C
InChIInChI=1S/C23H26F3NO/c1-14-10-19-20(22(4,5)9-8-21(19,2)3)12-16(14)17-11-15(13-27-28)6-7-18(17)23(24,25)26/h6-7,10-13,28H,8-9H2,1-5H3/b27-13+
InChIKeyBSDUWWSQHPEUKW-UVHMKAGCSA-N
MW389.46 g/mol
LogP6.84
Rot. Bonds2

About (NE)-N-[[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethyl)phenyl]methylidene]hydroxylamine

(NE)-N-[[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethyl)phenyl]methylidene]hydroxylamine (PubChem CID 59065278) has the molecular formula C23H26F3NO and a molecular weight of 389.46 g/mol. Its IUPAC name is (NE)-N-[[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethyl)phenyl]methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethyl)phenyl]methylidene]hydroxylamine
PubChem CID59065278
Molecular FormulaC23H26F3NO
Molecular Weight389.46 g/mol
Exact Mass389.20
IUPAC Name(NE)-N-[[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethyl)phenyl]methylidene]hydroxylamine
SMILESCc1cc2c(cc1-c1cc(/C=N/O)ccc1C(F)(F)F)C(C)(C)CCC2(C)C
InChIInChI=1S/C23H26F3NO/c1-14-10-19-20(22(4,5)9-8-21(19,2)3)12-16(14)17-11-15(13-27-28)6-7-18(17)23(24,25)26/h6-7,10-13,28H,8-9H2,1-5H3/b27-13+
InChIKeyBSDUWWSQHPEUKW-UVHMKAGCSA-N
XLogP6.84
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.46
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethyl)phenyl]methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethyl)phenyl]methylidene]hydroxylamine (CID 59065278) is (NE)-N-[[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethyl)phenyl]methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethyl)phenyl]methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethyl)phenyl]methylidene]hydroxylamine is Cc1cc2c(cc1-c1cc(/C=N/O)ccc1C(F)(F)F)C(C)(C)CCC2(C)C.
What is the InChIKey of (NE)-N-[[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethyl)phenyl]methylidene]hydroxylamine?
The InChIKey is BSDUWWSQHPEUKW-UVHMKAGCSA-N. The full InChI is InChI=1S/C23H26F3NO/c1-14-10-19-20(22(4,5)9-8-21(19,2)3)12-16(14)17-11-15(13-27-28)6-7-18(17)23(24,25)26/h6-7,10-13,28H,8-9H2,1-5H3/b27-13+.
What are the key properties of (NE)-N-[[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethyl)phenyl]methylidene]hydroxylamine?
(NE)-N-[[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethyl)phenyl]methylidene]hydroxylamine has a molecular weight of 389.46 g/mol, XLogP of 6.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethyl)phenyl]methylidene]hydroxylamine is sourced from PubChem (CID 59065278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).