(4-fluorophenyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methanone;N-[(4-fluorophenyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methylidene]hydroxylamine

C28H15F10NO2 — CID 161087576

IUPAC(4-fluorophenyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methanone;N-[(4-fluorophenyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methylidene]hydroxylamine
SMILESO=C(c1ccc(F)cc1)c1cc(F)cc(C(F)(F)F)c1.ON=C(c1ccc(F)cc1)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C14H8F5NO.C14H7F5O/c15-11-3-1-8(2-4-11)13(20-21)9-5-10(14(17,18)19)7-12(16)6-9;15-11-3-1-8(2-4-11)13(20)9-5-10(14(17,18)19)7-12(16)6-9/h1-7,21H;1-7H
InChIKeyUGSQNGAYDVXTAA-UHFFFAOYSA-N
MW587.41 g/mol
LogP8.42
Rot. Bonds4

About (4-fluorophenyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methanone;N-[(4-fluorophenyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methylidene]hydroxylamine

(4-fluorophenyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methanone;N-[(4-fluorophenyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methylidene]hydroxylamine (PubChem CID 161087576) has the molecular formula C28H15F10NO2 and a molecular weight of 587.41 g/mol. Its IUPAC name is (4-fluorophenyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methanone;N-[(4-fluorophenyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methylidene]hydroxylamine.

Molecular Properties

Compound Name(4-fluorophenyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methanone;N-[(4-fluorophenyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methylidene]hydroxylamine
PubChem CID161087576
Molecular FormulaC28H15F10NO2
Molecular Weight587.41 g/mol
Exact Mass587.09
IUPAC Name(4-fluorophenyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methanone;N-[(4-fluorophenyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methylidene]hydroxylamine
SMILESO=C(c1ccc(F)cc1)c1cc(F)cc(C(F)(F)F)c1.ON=C(c1ccc(F)cc1)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C14H8F5NO.C14H7F5O/c15-11-3-1-8(2-4-11)13(20-21)9-5-10(14(17,18)19)7-12(16)6-9;15-11-3-1-8(2-4-11)13(20)9-5-10(14(17,18)19)7-12(16)6-9/h1-7,21H;1-7H
InChIKeyUGSQNGAYDVXTAA-UHFFFAOYSA-N
XLogP8.42
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.41
LogP ≤ 58.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2,2-dichloro-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethanone
CID 146008732
[3-fluoro-5-(trifluoromethyl)phenyl]-pyridin-3-ylmethanone
CID 134621945
[3,5-bis[4-(trifluoromethyl)benzoyl]phenyl]-[4-(trifluoromethyl)phenyl]methanone
CID 139681041
[4-(trifluoromethyl)phenyl]-(3,4,5-trifluorophenyl)methanone
CID 62789591
3-fluorobenzoic acid;3-fluoro-5-(trifluoromethyl)benzoic acid
CID 160578219
[4-[3-(trifluoromethyl)benzoyl]phenyl]-[3-(trifluoromethyl)phenyl]methanone
CID 162354741
2-chloro-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethanone
CID 130132466
bis(3,5-difluorophenyl)methanone
CID 2760569
(Z)-N-tert-butylsulfanyl-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethyl)phenyl]methanimine;ethane
CID 143472913
(3,5-dimethylphenyl)-(4-fluorophenyl)methanone
CID 43159976
(3,5-dichlorophenyl)-[4-(trifluoromethyl)phenyl]methanone
CID 114970678
5-(4-fluorobenzoyl)benzene-1,3-disulfonyl fluoride
CID 87194991

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methanone;N-[(4-fluorophenyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methylidene]hydroxylamine?
The IUPAC name of (4-fluorophenyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methanone;N-[(4-fluorophenyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methylidene]hydroxylamine (CID 161087576) is (4-fluorophenyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methanone;N-[(4-fluorophenyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methylidene]hydroxylamine.
What is the SMILES notation for (4-fluorophenyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methanone;N-[(4-fluorophenyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methylidene]hydroxylamine?
The canonical SMILES for (4-fluorophenyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methanone;N-[(4-fluorophenyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methylidene]hydroxylamine is O=C(c1ccc(F)cc1)c1cc(F)cc(C(F)(F)F)c1.ON=C(c1ccc(F)cc1)c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of (4-fluorophenyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methanone;N-[(4-fluorophenyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methylidene]hydroxylamine?
The InChIKey is UGSQNGAYDVXTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F5NO.C14H7F5O/c15-11-3-1-8(2-4-11)13(20-21)9-5-10(14(17,18)19)7-12(16)6-9;15-11-3-1-8(2-4-11)13(20)9-5-10(14(17,18)19)7-12(16)6-9/h1-7,21H;1-7H.
What are the key properties of (4-fluorophenyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methanone;N-[(4-fluorophenyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methylidene]hydroxylamine?
(4-fluorophenyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methanone;N-[(4-fluorophenyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methylidene]hydroxylamine has a molecular weight of 587.41 g/mol, XLogP of 8.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methanone;N-[(4-fluorophenyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methylidene]hydroxylamine is sourced from PubChem (CID 161087576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).