4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylbenzaldehyde;(NE)-N-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]methylidene]hydroxylamine;hydroxylamine;hydrochloride

C24H23ClF14N2O3 — CID 172923672

IUPAC4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylbenzaldehyde;(NE)-N-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]methylidene]hydroxylamine;hydroxylamine;hydrochloride
SMILESCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1/C=N/O.Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1C=O.Cl.NO
InChIInChI=1S/C12H10F7NO.C12H9F7O.ClH.H3NO/c1-6-3-8(4-7(2)9(6)5-20-21)10(13,11(14,15)16)12(17,18)19;1-6-3-8(4-7(2)9(6)5-20)10(13,11(14,15)16)12(17,18)19;;1-2/h3-5,21H,1-2H3;3-5H,1-2H3;1H;2H,1H2/b20-5+;;;
InChIKeyFTJGWMVGIALTIO-ZPNJQPNLSA-N
MW688.88 g/mol
LogP8.56
Rot. Bonds4

About 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylbenzaldehyde;(NE)-N-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]methylidene]hydroxylamine;hydroxylamine;hydrochloride

4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylbenzaldehyde;(NE)-N-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]methylidene]hydroxylamine;hydroxylamine;hydrochloride (PubChem CID 172923672) has the molecular formula C24H23ClF14N2O3 and a molecular weight of 688.88 g/mol. Its IUPAC name is 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylbenzaldehyde;(NE)-N-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]methylidene]hydroxylamine;hydroxylamine;hydrochloride.

Molecular Properties

Compound Name4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylbenzaldehyde;(NE)-N-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]methylidene]hydroxylamine;hydroxylamine;hydrochloride
PubChem CID172923672
Molecular FormulaC24H23ClF14N2O3
Molecular Weight688.88 g/mol
Exact Mass688.12
IUPAC Name4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylbenzaldehyde;(NE)-N-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]methylidene]hydroxylamine;hydroxylamine;hydrochloride
SMILESCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1/C=N/O.Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1C=O.Cl.NO
InChIInChI=1S/C12H10F7NO.C12H9F7O.ClH.H3NO/c1-6-3-8(4-7(2)9(6)5-20-21)10(13,11(14,15)16)12(17,18)19;1-6-3-8(4-7(2)9(6)5-20)10(13,11(14,15)16)12(17,18)19;;1-2/h3-5,21H,1-2H3;3-5H,1-2H3;1H;2H,1H2/b20-5+;;;
InChIKeyFTJGWMVGIALTIO-ZPNJQPNLSA-N
XLogP8.56
TPSA95.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.88
LogP ≤ 58.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylbenzaldehyde;(NE)-N-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]methylidene]hydroxylamine;hydroxylamine;hydrochloride?
The IUPAC name of 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylbenzaldehyde;(NE)-N-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]methylidene]hydroxylamine;hydroxylamine;hydrochloride (CID 172923672) is 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylbenzaldehyde;(NE)-N-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]methylidene]hydroxylamine;hydroxylamine;hydrochloride.
What is the SMILES notation for 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylbenzaldehyde;(NE)-N-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]methylidene]hydroxylamine;hydroxylamine;hydrochloride?
The canonical SMILES for 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylbenzaldehyde;(NE)-N-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]methylidene]hydroxylamine;hydroxylamine;hydrochloride is Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1/C=N/O.Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1C=O.Cl.NO.
What is the InChIKey of 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylbenzaldehyde;(NE)-N-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]methylidene]hydroxylamine;hydroxylamine;hydrochloride?
The InChIKey is FTJGWMVGIALTIO-ZPNJQPNLSA-N. The full InChI is InChI=1S/C12H10F7NO.C12H9F7O.ClH.H3NO/c1-6-3-8(4-7(2)9(6)5-20-21)10(13,11(14,15)16)12(17,18)19;1-6-3-8(4-7(2)9(6)5-20)10(13,11(14,15)16)12(17,18)19;;1-2/h3-5,21H,1-2H3;3-5H,1-2H3;1H;2H,1H2/b20-5+;;;.
What are the key properties of 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylbenzaldehyde;(NE)-N-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]methylidene]hydroxylamine;hydroxylamine;hydrochloride?
4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylbenzaldehyde;(NE)-N-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]methylidene]hydroxylamine;hydroxylamine;hydrochloride has a molecular weight of 688.88 g/mol, XLogP of 8.56, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylbenzaldehyde;(NE)-N-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]methylidene]hydroxylamine;hydroxylamine;hydrochloride is sourced from PubChem (CID 172923672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).