1-[1-(aminomethyl)cyclohexyl]-3-(3-bromo-2,6-difluorophenyl)propan-2-one

C16H20BrF2NO — CID 106272814

IUPAC1-[1-(aminomethyl)cyclohexyl]-3-(3-bromo-2,6-difluorophenyl)propan-2-one
SMILESNCC1(CC(=O)Cc2c(F)ccc(Br)c2F)CCCCC1
InChIInChI=1S/C16H20BrF2NO/c17-13-4-5-14(18)12(15(13)19)8-11(21)9-16(10-20)6-2-1-3-7-16/h4-5H,1-3,6-10,20H2
InChIKeySWLBBXHSTFKKTE-UHFFFAOYSA-N
MW360.24 g/mol
LogP4.14
Rot. Bonds5

About 1-[1-(aminomethyl)cyclohexyl]-3-(3-bromo-2,6-difluorophenyl)propan-2-one

1-[1-(aminomethyl)cyclohexyl]-3-(3-bromo-2,6-difluorophenyl)propan-2-one (PubChem CID 106272814) has the molecular formula C16H20BrF2NO and a molecular weight of 360.24 g/mol. Its IUPAC name is 1-[1-(aminomethyl)cyclohexyl]-3-(3-bromo-2,6-difluorophenyl)propan-2-one.

Molecular Properties

Compound Name1-[1-(aminomethyl)cyclohexyl]-3-(3-bromo-2,6-difluorophenyl)propan-2-one
PubChem CID106272814
Molecular FormulaC16H20BrF2NO
Molecular Weight360.24 g/mol
Exact Mass359.07
IUPAC Name1-[1-(aminomethyl)cyclohexyl]-3-(3-bromo-2,6-difluorophenyl)propan-2-one
SMILESNCC1(CC(=O)Cc2c(F)ccc(Br)c2F)CCCCC1
InChIInChI=1S/C16H20BrF2NO/c17-13-4-5-14(18)12(15(13)19)8-11(21)9-16(10-20)6-2-1-3-7-16/h4-5H,1-3,6-10,20H2
InChIKeySWLBBXHSTFKKTE-UHFFFAOYSA-N
XLogP4.14
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.24
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-[1-(aminomethyl)cyclohexyl]-3-(5-bromo-2-fluorophenyl)propan-2-one
CID 116614498
2-(3-bromo-2,6-difluorophenyl)-1-(1-hydroxycycloheptyl)ethanone
CID 106266312
1-(1-aminocyclopentyl)-2-(3-bromo-2,6-difluorophenyl)ethanone
CID 106272523
1-amino-3-(3-bromo-2,6-difluorophenyl)propan-2-one
CID 106272455
1-[1-(aminomethyl)cyclohexyl]-3-(2,3-difluorophenyl)propan-2-one
CID 116614499
2-(3-bromo-2,6-difluorophenyl)-1-[1-(dimethylamino)cyclopentyl]ethanone
CID 106266149
1-[1-(aminomethyl)cyclohexyl]-3-(2,6-dimethylphenyl)propan-2-one
CID 116614360
[1-[(3-bromo-2,6-difluorophenyl)methyl]cyclopentyl]methanol
CID 106273685
2-(3-bromo-2,6-difluorophenyl)acetamide
CID 131036088
2-(3-bromo-2,6-difluorophenyl)-1-cyclobutylethanone
CID 106266083
1-[1-(aminomethyl)cyclohexyl]-3-(4-fluoro-2-methylphenyl)propan-2-one
CID 114350536
2-(3-bromo-2,6-difluorophenyl)-1-(3-methylpiperidin-3-yl)ethanone
CID 114166834

Frequently Asked Questions

What is the IUPAC name of 1-[1-(aminomethyl)cyclohexyl]-3-(3-bromo-2,6-difluorophenyl)propan-2-one?
The IUPAC name of 1-[1-(aminomethyl)cyclohexyl]-3-(3-bromo-2,6-difluorophenyl)propan-2-one (CID 106272814) is 1-[1-(aminomethyl)cyclohexyl]-3-(3-bromo-2,6-difluorophenyl)propan-2-one.
What is the SMILES notation for 1-[1-(aminomethyl)cyclohexyl]-3-(3-bromo-2,6-difluorophenyl)propan-2-one?
The canonical SMILES for 1-[1-(aminomethyl)cyclohexyl]-3-(3-bromo-2,6-difluorophenyl)propan-2-one is NCC1(CC(=O)Cc2c(F)ccc(Br)c2F)CCCCC1.
What is the InChIKey of 1-[1-(aminomethyl)cyclohexyl]-3-(3-bromo-2,6-difluorophenyl)propan-2-one?
The InChIKey is SWLBBXHSTFKKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrF2NO/c17-13-4-5-14(18)12(15(13)19)8-11(21)9-16(10-20)6-2-1-3-7-16/h4-5H,1-3,6-10,20H2.
What are the key properties of 1-[1-(aminomethyl)cyclohexyl]-3-(3-bromo-2,6-difluorophenyl)propan-2-one?
1-[1-(aminomethyl)cyclohexyl]-3-(3-bromo-2,6-difluorophenyl)propan-2-one has a molecular weight of 360.24 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(aminomethyl)cyclohexyl]-3-(3-bromo-2,6-difluorophenyl)propan-2-one is sourced from PubChem (CID 106272814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).