4-bromo-3-(2,2,2-trifluoroethyl)benzaldehyde;(NE)-N-[[4-bromo-3-(2,2,2-trifluoroethyl)phenyl]methylidene]hydroxylamine;hydroxylamine;hydrochloride

C18H17Br2ClF6N2O3 — CID 172948709

IUPAC4-bromo-3-(2,2,2-trifluoroethyl)benzaldehyde;(NE)-N-[[4-bromo-3-(2,2,2-trifluoroethyl)phenyl]methylidene]hydroxylamine;hydroxylamine;hydrochloride
SMILESCl.NO.O/N=C/c1ccc(Br)c(CC(F)(F)F)c1.O=Cc1ccc(Br)c(CC(F)(F)F)c1
InChIInChI=1S/C9H7BrF3NO.C9H6BrF3O.ClH.H3NO/c10-8-2-1-6(5-14-15)3-7(8)4-9(11,12)13;10-8-2-1-6(5-14)3-7(8)4-9(11,12)13;;1-2/h1-3,5,15H,4H2;1-3,5H,4H2;1H;2H,1H2/b14-5+;;;
InChIKeyDYKMUCDGEDIBLU-JJTBOVLSSA-N
MW618.59 g/mol
LogP6.48
Rot. Bonds4

About 4-bromo-3-(2,2,2-trifluoroethyl)benzaldehyde;(NE)-N-[[4-bromo-3-(2,2,2-trifluoroethyl)phenyl]methylidene]hydroxylamine;hydroxylamine;hydrochloride

4-bromo-3-(2,2,2-trifluoroethyl)benzaldehyde;(NE)-N-[[4-bromo-3-(2,2,2-trifluoroethyl)phenyl]methylidene]hydroxylamine;hydroxylamine;hydrochloride (PubChem CID 172948709) has the molecular formula C18H17Br2ClF6N2O3 and a molecular weight of 618.59 g/mol. Its IUPAC name is 4-bromo-3-(2,2,2-trifluoroethyl)benzaldehyde;(NE)-N-[[4-bromo-3-(2,2,2-trifluoroethyl)phenyl]methylidene]hydroxylamine;hydroxylamine;hydrochloride.

Molecular Properties

Compound Name4-bromo-3-(2,2,2-trifluoroethyl)benzaldehyde;(NE)-N-[[4-bromo-3-(2,2,2-trifluoroethyl)phenyl]methylidene]hydroxylamine;hydroxylamine;hydrochloride
PubChem CID172948709
Molecular FormulaC18H17Br2ClF6N2O3
Molecular Weight618.59 g/mol
Exact Mass615.92
IUPAC Name4-bromo-3-(2,2,2-trifluoroethyl)benzaldehyde;(NE)-N-[[4-bromo-3-(2,2,2-trifluoroethyl)phenyl]methylidene]hydroxylamine;hydroxylamine;hydrochloride
SMILESCl.NO.O/N=C/c1ccc(Br)c(CC(F)(F)F)c1.O=Cc1ccc(Br)c(CC(F)(F)F)c1
InChIInChI=1S/C9H7BrF3NO.C9H6BrF3O.ClH.H3NO/c10-8-2-1-6(5-14-15)3-7(8)4-9(11,12)13;10-8-2-1-6(5-14)3-7(8)4-9(11,12)13;;1-2/h1-3,5,15H,4H2;1-3,5H,4H2;1H;2H,1H2/b14-5+;;;
InChIKeyDYKMUCDGEDIBLU-JJTBOVLSSA-N
XLogP6.48
TPSA95.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.59
LogP ≤ 56.48
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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Related Compounds

4-bromo-3-(2-oxopropyl)benzaldehyde
CID 118823007
N-[(3-bromo-4-methylphenyl)methylidene]hydroxylamine
CID 86694674
3-bromo-4-(4,4,4-trifluorobutoxy)benzaldehyde
CID 115514041
4-bromo-3-(trifluoromethoxy)benzaldehyde
CID 23497475
1-ethyl-4-(trifluoromethyl)benzene;4-(trifluoromethyl)benzaldehyde;(NE)-N-[[4-(trifluoromethyl)phenyl]methylidene]hydroxylamine
CID 172950776
3-bromo-4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]benzaldehyde
CID 114062253
N-[(4-bromophenyl)methylidene]hydroxylamine
CID 608088
[2-chloro-5-[(E)-hydroxyiminomethyl]phenyl]methylcarbamic acid
CID 89404863
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
4-[(Z)-hydroxyiminomethyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 87391037
tert-butyl-[[2-fluoro-5-(hydroxyiminomethyl)phenyl]methyl]carbamic acid
CID 173073053
(2-bromo-5-formylphenyl)boronic acid
CID 71732197

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(2,2,2-trifluoroethyl)benzaldehyde;(NE)-N-[[4-bromo-3-(2,2,2-trifluoroethyl)phenyl]methylidene]hydroxylamine;hydroxylamine;hydrochloride?
The IUPAC name of 4-bromo-3-(2,2,2-trifluoroethyl)benzaldehyde;(NE)-N-[[4-bromo-3-(2,2,2-trifluoroethyl)phenyl]methylidene]hydroxylamine;hydroxylamine;hydrochloride (CID 172948709) is 4-bromo-3-(2,2,2-trifluoroethyl)benzaldehyde;(NE)-N-[[4-bromo-3-(2,2,2-trifluoroethyl)phenyl]methylidene]hydroxylamine;hydroxylamine;hydrochloride.
What is the SMILES notation for 4-bromo-3-(2,2,2-trifluoroethyl)benzaldehyde;(NE)-N-[[4-bromo-3-(2,2,2-trifluoroethyl)phenyl]methylidene]hydroxylamine;hydroxylamine;hydrochloride?
The canonical SMILES for 4-bromo-3-(2,2,2-trifluoroethyl)benzaldehyde;(NE)-N-[[4-bromo-3-(2,2,2-trifluoroethyl)phenyl]methylidene]hydroxylamine;hydroxylamine;hydrochloride is Cl.NO.O/N=C/c1ccc(Br)c(CC(F)(F)F)c1.O=Cc1ccc(Br)c(CC(F)(F)F)c1.
What is the InChIKey of 4-bromo-3-(2,2,2-trifluoroethyl)benzaldehyde;(NE)-N-[[4-bromo-3-(2,2,2-trifluoroethyl)phenyl]methylidene]hydroxylamine;hydroxylamine;hydrochloride?
The InChIKey is DYKMUCDGEDIBLU-JJTBOVLSSA-N. The full InChI is InChI=1S/C9H7BrF3NO.C9H6BrF3O.ClH.H3NO/c10-8-2-1-6(5-14-15)3-7(8)4-9(11,12)13;10-8-2-1-6(5-14)3-7(8)4-9(11,12)13;;1-2/h1-3,5,15H,4H2;1-3,5H,4H2;1H;2H,1H2/b14-5+;;;.
What are the key properties of 4-bromo-3-(2,2,2-trifluoroethyl)benzaldehyde;(NE)-N-[[4-bromo-3-(2,2,2-trifluoroethyl)phenyl]methylidene]hydroxylamine;hydroxylamine;hydrochloride?
4-bromo-3-(2,2,2-trifluoroethyl)benzaldehyde;(NE)-N-[[4-bromo-3-(2,2,2-trifluoroethyl)phenyl]methylidene]hydroxylamine;hydroxylamine;hydrochloride has a molecular weight of 618.59 g/mol, XLogP of 6.48, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(2,2,2-trifluoroethyl)benzaldehyde;(NE)-N-[[4-bromo-3-(2,2,2-trifluoroethyl)phenyl]methylidene]hydroxylamine;hydroxylamine;hydrochloride is sourced from PubChem (CID 172948709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).