(4-amino-3-bromophenyl)-[3-(trifluoromethoxy)phenyl]methanone

C14H9BrF3NO2 — CID 116582102

IUPAC(4-amino-3-bromophenyl)-[3-(trifluoromethoxy)phenyl]methanone
SMILESNc1ccc(C(=O)c2cccc(OC(F)(F)F)c2)cc1Br
InChIInChI=1S/C14H9BrF3NO2/c15-11-7-9(4-5-12(11)19)13(20)8-2-1-3-10(6-8)21-14(16,17)18/h1-7H,19H2
InChIKeyFWVAVECHDSGNFX-UHFFFAOYSA-N
MW360.13 g/mol
LogP4.16
Rot. Bonds3

About (4-amino-3-bromophenyl)-[3-(trifluoromethoxy)phenyl]methanone

(4-amino-3-bromophenyl)-[3-(trifluoromethoxy)phenyl]methanone (PubChem CID 116582102) has the molecular formula C14H9BrF3NO2 and a molecular weight of 360.13 g/mol. Its IUPAC name is (4-amino-3-bromophenyl)-[3-(trifluoromethoxy)phenyl]methanone.

Molecular Properties

Compound Name(4-amino-3-bromophenyl)-[3-(trifluoromethoxy)phenyl]methanone
PubChem CID116582102
Molecular FormulaC14H9BrF3NO2
Molecular Weight360.13 g/mol
Exact Mass358.98
IUPAC Name(4-amino-3-bromophenyl)-[3-(trifluoromethoxy)phenyl]methanone
SMILESNc1ccc(C(=O)c2cccc(OC(F)(F)F)c2)cc1Br
InChIInChI=1S/C14H9BrF3NO2/c15-11-7-9(4-5-12(11)19)13(20)8-2-1-3-10(6-8)21-14(16,17)18/h1-7H,19H2
InChIKeyFWVAVECHDSGNFX-UHFFFAOYSA-N
XLogP4.16
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.13
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(4-amino-3-methylphenyl)-[3-(trifluoromethoxy)phenyl]methanone
CID 116554006
(4-aminophenyl)-[3-(trifluoromethoxy)phenyl]methanone
CID 116548826
(3-amino-4-chlorophenyl)-[3-(trifluoromethoxy)phenyl]methanone
CID 116552314
bis[3-(trifluoromethoxy)phenyl]methanone;1-bromo-3-(trifluoromethoxy)benzene;methane
CID 159656585
(2-bromo-6-fluorophenyl)-[3-(trifluoromethoxy)phenyl]methanone
CID 114885417
(4-ethylphenyl)-[3-(trifluoromethoxy)phenyl]methanone
CID 63411511
(4,5-dibromothiophen-2-yl)-[3-(trifluoromethoxy)phenyl]methanone
CID 114971371
[2-amino-5-(trifluoromethoxy)phenyl]-phenylmethanone
CID 767339
(3-amino-4-pyridinyl)-[3-(trifluoromethoxy)phenyl]methanone
CID 53414379
3-(trifluoromethoxy)benzamide;hydrochloride
CID 66971456
[2-amino-5-(trifluoromethoxy)phenyl]-pyridin-3-ylmethanone
CID 134621330
2-amino-2-methyl-1-[3-(trifluoromethoxy)phenyl]propan-1-one
CID 116560235

Frequently Asked Questions

What is the IUPAC name of (4-amino-3-bromophenyl)-[3-(trifluoromethoxy)phenyl]methanone?
The IUPAC name of (4-amino-3-bromophenyl)-[3-(trifluoromethoxy)phenyl]methanone (CID 116582102) is (4-amino-3-bromophenyl)-[3-(trifluoromethoxy)phenyl]methanone.
What is the SMILES notation for (4-amino-3-bromophenyl)-[3-(trifluoromethoxy)phenyl]methanone?
The canonical SMILES for (4-amino-3-bromophenyl)-[3-(trifluoromethoxy)phenyl]methanone is Nc1ccc(C(=O)c2cccc(OC(F)(F)F)c2)cc1Br.
What is the InChIKey of (4-amino-3-bromophenyl)-[3-(trifluoromethoxy)phenyl]methanone?
The InChIKey is FWVAVECHDSGNFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrF3NO2/c15-11-7-9(4-5-12(11)19)13(20)8-2-1-3-10(6-8)21-14(16,17)18/h1-7H,19H2.
What are the key properties of (4-amino-3-bromophenyl)-[3-(trifluoromethoxy)phenyl]methanone?
(4-amino-3-bromophenyl)-[3-(trifluoromethoxy)phenyl]methanone has a molecular weight of 360.13 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-bromophenyl)-[3-(trifluoromethoxy)phenyl]methanone is sourced from PubChem (CID 116582102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).