(2-bromo-4,5-difluorophenyl)-[2-(tert-butylamino)phenyl]methanone

C17H16BrF2NO — CID 176550327

IUPAC(2-bromo-4,5-difluorophenyl)-[2-(tert-butylamino)phenyl]methanone
SMILESCC(C)(C)Nc1ccccc1C(=O)c1cc(F)c(F)cc1Br
InChIInChI=1S/C17H16BrF2NO/c1-17(2,3)21-15-7-5-4-6-10(15)16(22)11-8-13(19)14(20)9-12(11)18/h4-9,21H,1-3H3
InChIKeyDKOGIAHNSLHQKW-UHFFFAOYSA-N
MW368.22 g/mol
LogP5.17
Rot. Bonds3

About (2-bromo-4,5-difluorophenyl)-[2-(tert-butylamino)phenyl]methanone

(2-bromo-4,5-difluorophenyl)-[2-(tert-butylamino)phenyl]methanone (PubChem CID 176550327) has the molecular formula C17H16BrF2NO and a molecular weight of 368.22 g/mol. Its IUPAC name is (2-bromo-4,5-difluorophenyl)-[2-(tert-butylamino)phenyl]methanone.

Molecular Properties

Compound Name(2-bromo-4,5-difluorophenyl)-[2-(tert-butylamino)phenyl]methanone
PubChem CID176550327
Molecular FormulaC17H16BrF2NO
Molecular Weight368.22 g/mol
Exact Mass367.04
IUPAC Name(2-bromo-4,5-difluorophenyl)-[2-(tert-butylamino)phenyl]methanone
SMILESCC(C)(C)Nc1ccccc1C(=O)c1cc(F)c(F)cc1Br
InChIInChI=1S/C17H16BrF2NO/c1-17(2,3)21-15-7-5-4-6-10(15)16(22)11-8-13(19)14(20)9-12(11)18/h4-9,21H,1-3H3
InChIKeyDKOGIAHNSLHQKW-UHFFFAOYSA-N
XLogP5.17
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.22
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-(tert-butylamino)benzenecarbothioamide
CID 28600889
2-(tert-butylamino)-N-ethyl-N-methylbenzamide
CID 18630229
N-(3-bromo-4-fluorophenyl)-2-(ethylamino)benzamide
CID 104779865
(2-fluorophenyl)-(2,4,5-trifluorophenyl)methanone
CID 103301189
(2-bromo-4-chlorophenyl)-(2-fluorophenyl)methanone
CID 107996260
(2,3,4,5,6-pentafluorophenyl)-[2-(trifluoromethylamino)phenyl]methanone
CID 89275551
N-(3-bromo-2-methylphenyl)-2-fluorobenzamide
CID 66606524
(2-bromophenyl)-(2,5-dibromo-4-methylphenyl)methanone
CID 81468585
1-(2-bromo-4,5-difluorophenyl)-2-(methylamino)ethanone
CID 117414294
2-(tert-butylamino)phenol
CID 70671108
(3-bromo-2-fluorophenyl)-(2-tert-butylphenyl)methanone
CID 106647329
2-[2-(tert-butylamino)phenyl]acetic acid
CID 22714206

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4,5-difluorophenyl)-[2-(tert-butylamino)phenyl]methanone?
The IUPAC name of (2-bromo-4,5-difluorophenyl)-[2-(tert-butylamino)phenyl]methanone (CID 176550327) is (2-bromo-4,5-difluorophenyl)-[2-(tert-butylamino)phenyl]methanone.
What is the SMILES notation for (2-bromo-4,5-difluorophenyl)-[2-(tert-butylamino)phenyl]methanone?
The canonical SMILES for (2-bromo-4,5-difluorophenyl)-[2-(tert-butylamino)phenyl]methanone is CC(C)(C)Nc1ccccc1C(=O)c1cc(F)c(F)cc1Br.
What is the InChIKey of (2-bromo-4,5-difluorophenyl)-[2-(tert-butylamino)phenyl]methanone?
The InChIKey is DKOGIAHNSLHQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrF2NO/c1-17(2,3)21-15-7-5-4-6-10(15)16(22)11-8-13(19)14(20)9-12(11)18/h4-9,21H,1-3H3.
What are the key properties of (2-bromo-4,5-difluorophenyl)-[2-(tert-butylamino)phenyl]methanone?
(2-bromo-4,5-difluorophenyl)-[2-(tert-butylamino)phenyl]methanone has a molecular weight of 368.22 g/mol, XLogP of 5.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4,5-difluorophenyl)-[2-(tert-butylamino)phenyl]methanone is sourced from PubChem (CID 176550327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).