1-(2-amino-5-bromophenyl)-2-(3,3-difluorocyclohexyl)ethanone

C14H16BrF2NO — CID 114224634

IUPAC1-(2-amino-5-bromophenyl)-2-(3,3-difluorocyclohexyl)ethanone
SMILESNc1ccc(Br)cc1C(=O)CC1CCCC(F)(F)C1
InChIInChI=1S/C14H16BrF2NO/c15-10-3-4-12(18)11(7-10)13(19)6-9-2-1-5-14(16,17)8-9/h3-4,7,9H,1-2,5-6,8,18H2
InChIKeyISJMVSQAJNCJBO-UHFFFAOYSA-N
MW332.19 g/mol
LogP4.43
Rot. Bonds3

About 1-(2-amino-5-bromophenyl)-2-(3,3-difluorocyclohexyl)ethanone

1-(2-amino-5-bromophenyl)-2-(3,3-difluorocyclohexyl)ethanone (PubChem CID 114224634) has the molecular formula C14H16BrF2NO and a molecular weight of 332.19 g/mol. Its IUPAC name is 1-(2-amino-5-bromophenyl)-2-(3,3-difluorocyclohexyl)ethanone.

Molecular Properties

Compound Name1-(2-amino-5-bromophenyl)-2-(3,3-difluorocyclohexyl)ethanone
PubChem CID114224634
Molecular FormulaC14H16BrF2NO
Molecular Weight332.19 g/mol
Exact Mass331.04
IUPAC Name1-(2-amino-5-bromophenyl)-2-(3,3-difluorocyclohexyl)ethanone
SMILESNc1ccc(Br)cc1C(=O)CC1CCCC(F)(F)C1
InChIInChI=1S/C14H16BrF2NO/c15-10-3-4-12(18)11(7-10)13(19)6-9-2-1-5-14(16,17)8-9/h3-4,7,9H,1-2,5-6,8,18H2
InChIKeyISJMVSQAJNCJBO-UHFFFAOYSA-N
XLogP4.43
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.19
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(5-bromo-2-fluorophenyl)-2-(3,3-difluorocyclohexyl)ethanone
CID 114224650
1-(3-bromophenyl)-2-(3,3-difluorocyclohexyl)ethanone
CID 114224567
1-(4-amino-3-fluorophenyl)-2-(3,3-difluorocyclohexyl)ethanone
CID 114225535
1-(2,5-dibromothiophen-3-yl)-2-(3,3-difluorocyclohexyl)ethanone
CID 114225680
1-(4-bromo-2-methylphenyl)-2-(3,3-difluorocyclopentyl)ethanone
CID 114224654
1-(2-amino-3-fluorophenyl)-2-(3,3-difluorocyclohexyl)ethanone
CID 114225591
N-[(3-bromophenyl)methyl]-1-(3,3-difluorocyclohexyl)methanamine
CID 114223764
1-(3-amino-4-methylphenyl)-2-(3,3-difluorocyclopentyl)ethanone
CID 114225537
2-(3,3-difluorocyclohexyl)-1-(3-fluoro-2-pyridinyl)ethanone
CID 114224626
1-(2-amino-5-fluorophenyl)-2-piperidin-3-ylethanone
CID 105497823
1-(2-amino-5-methylphenyl)-2-cyclopropylethanone
CID 116581446
(2-amino-5-bromophenyl)-cyclopentylmethanone
CID 66998843

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-5-bromophenyl)-2-(3,3-difluorocyclohexyl)ethanone?
The IUPAC name of 1-(2-amino-5-bromophenyl)-2-(3,3-difluorocyclohexyl)ethanone (CID 114224634) is 1-(2-amino-5-bromophenyl)-2-(3,3-difluorocyclohexyl)ethanone.
What is the SMILES notation for 1-(2-amino-5-bromophenyl)-2-(3,3-difluorocyclohexyl)ethanone?
The canonical SMILES for 1-(2-amino-5-bromophenyl)-2-(3,3-difluorocyclohexyl)ethanone is Nc1ccc(Br)cc1C(=O)CC1CCCC(F)(F)C1.
What is the InChIKey of 1-(2-amino-5-bromophenyl)-2-(3,3-difluorocyclohexyl)ethanone?
The InChIKey is ISJMVSQAJNCJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrF2NO/c15-10-3-4-12(18)11(7-10)13(19)6-9-2-1-5-14(16,17)8-9/h3-4,7,9H,1-2,5-6,8,18H2.
What are the key properties of 1-(2-amino-5-bromophenyl)-2-(3,3-difluorocyclohexyl)ethanone?
1-(2-amino-5-bromophenyl)-2-(3,3-difluorocyclohexyl)ethanone has a molecular weight of 332.19 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-5-bromophenyl)-2-(3,3-difluorocyclohexyl)ethanone is sourced from PubChem (CID 114224634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).