N-[(E)-3-[4-[[3,5-bis(trifluoromethyl)phenoxy]methyl]phenyl]but-2-enyl]hydroxylamine

C19H17F6NO2 — CID 134927270

IUPACN-[(E)-3-[4-[[3,5-bis(trifluoromethyl)phenoxy]methyl]phenyl]but-2-enyl]hydroxylamine
SMILESC/C(=C\CNO)c1ccc(COc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C19H17F6NO2/c1-12(6-7-26-27)14-4-2-13(3-5-14)11-28-17-9-15(18(20,21)22)8-16(10-17)19(23,24)25/h2-6,8-10,26-27H,7,11H2,1H3/b12-6+
InChIKeyQEICQHBAAHKNFR-WUXMJOGZSA-N
MW405.34 g/mol
LogP5.69
Rot. Bonds6

About N-[(E)-3-[4-[[3,5-bis(trifluoromethyl)phenoxy]methyl]phenyl]but-2-enyl]hydroxylamine

N-[(E)-3-[4-[[3,5-bis(trifluoromethyl)phenoxy]methyl]phenyl]but-2-enyl]hydroxylamine (PubChem CID 134927270) has the molecular formula C19H17F6NO2 and a molecular weight of 405.34 g/mol. Its IUPAC name is N-[(E)-3-[4-[[3,5-bis(trifluoromethyl)phenoxy]methyl]phenyl]but-2-enyl]hydroxylamine.

Molecular Properties

Compound NameN-[(E)-3-[4-[[3,5-bis(trifluoromethyl)phenoxy]methyl]phenyl]but-2-enyl]hydroxylamine
PubChem CID134927270
Molecular FormulaC19H17F6NO2
Molecular Weight405.34 g/mol
Exact Mass405.12
IUPAC NameN-[(E)-3-[4-[[3,5-bis(trifluoromethyl)phenoxy]methyl]phenyl]but-2-enyl]hydroxylamine
SMILESC/C(=C\CNO)c1ccc(COc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C19H17F6NO2/c1-12(6-7-26-27)14-4-2-13(3-5-14)11-28-17-9-15(18(20,21)22)8-16(10-17)19(23,24)25/h2-6,8-10,26-27H,7,11H2,1H3/b12-6+
InChIKeyQEICQHBAAHKNFR-WUXMJOGZSA-N
XLogP5.69
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.34
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-[[3,5-bis(trifluoromethyl)phenoxy]methyl]phenyl]but-2-en-1-ol
CID 10739135
ethyl (E)-3-[3-[[3,5-bis(trifluoromethyl)phenoxy]methyl]phenyl]but-2-enoate
CID 10502839
(E)-3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]but-2-en-1-ol
CID 20765801
3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]but-2-en-1-ol
CID 91173371
4-[[4-(trifluoromethyl)phenyl]methoxy]benzoic acid
CID 43214876
1-tert-butyl-4-[[4-(trifluoromethyl)phenoxy]methyl]benzene
CID 171509643
N-[2,6-dimethyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-3,3-dimethylbutanamide
CID 44602992
2-amino-2-[3-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]propyl]propane-1,3-diol
CID 11476479
1-fluoro-4-[[3-(trifluoromethyl)phenoxy]methyl]benzene
CID 90934735
ethyl 3-[4-[(E)-3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]but-2-enoxy]phenyl]-2-ethoxypropanoate
CID 10120993
N-[5-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]acetamide
CID 135394741
1-propoxy-3,5-bis(trifluoromethyl)benzene
CID 23395147

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[4-[[3,5-bis(trifluoromethyl)phenoxy]methyl]phenyl]but-2-enyl]hydroxylamine?
The IUPAC name of N-[(E)-3-[4-[[3,5-bis(trifluoromethyl)phenoxy]methyl]phenyl]but-2-enyl]hydroxylamine (CID 134927270) is N-[(E)-3-[4-[[3,5-bis(trifluoromethyl)phenoxy]methyl]phenyl]but-2-enyl]hydroxylamine.
What is the SMILES notation for N-[(E)-3-[4-[[3,5-bis(trifluoromethyl)phenoxy]methyl]phenyl]but-2-enyl]hydroxylamine?
The canonical SMILES for N-[(E)-3-[4-[[3,5-bis(trifluoromethyl)phenoxy]methyl]phenyl]but-2-enyl]hydroxylamine is C/C(=C\CNO)c1ccc(COc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of N-[(E)-3-[4-[[3,5-bis(trifluoromethyl)phenoxy]methyl]phenyl]but-2-enyl]hydroxylamine?
The InChIKey is QEICQHBAAHKNFR-WUXMJOGZSA-N. The full InChI is InChI=1S/C19H17F6NO2/c1-12(6-7-26-27)14-4-2-13(3-5-14)11-28-17-9-15(18(20,21)22)8-16(10-17)19(23,24)25/h2-6,8-10,26-27H,7,11H2,1H3/b12-6+.
What are the key properties of N-[(E)-3-[4-[[3,5-bis(trifluoromethyl)phenoxy]methyl]phenyl]but-2-enyl]hydroxylamine?
N-[(E)-3-[4-[[3,5-bis(trifluoromethyl)phenoxy]methyl]phenyl]but-2-enyl]hydroxylamine has a molecular weight of 405.34 g/mol, XLogP of 5.69, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-[4-[[3,5-bis(trifluoromethyl)phenoxy]methyl]phenyl]but-2-enyl]hydroxylamine is sourced from PubChem (CID 134927270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).