2-[(3-bromo-2,6-difluorophenyl)methyl]-4-tert-butylcyclohexan-1-one

C17H21BrF2O — CID 106264594

IUPAC2-[(3-bromo-2,6-difluorophenyl)methyl]-4-tert-butylcyclohexan-1-one
SMILESCC(C)(C)C1CCC(=O)C(Cc2c(F)ccc(Br)c2F)C1
InChIInChI=1S/C17H21BrF2O/c1-17(2,3)11-4-7-15(21)10(8-11)9-12-14(19)6-5-13(18)16(12)20/h5-6,10-11H,4,7-9H2,1-3H3
InChIKeyCRCYJUVIFOGKTO-UHFFFAOYSA-N
MW359.25 g/mol
LogP5.30
Rot. Bonds2

About 2-[(3-bromo-2,6-difluorophenyl)methyl]-4-tert-butylcyclohexan-1-one

2-[(3-bromo-2,6-difluorophenyl)methyl]-4-tert-butylcyclohexan-1-one (PubChem CID 106264594) has the molecular formula C17H21BrF2O and a molecular weight of 359.25 g/mol. Its IUPAC name is 2-[(3-bromo-2,6-difluorophenyl)methyl]-4-tert-butylcyclohexan-1-one.

Molecular Properties

Compound Name2-[(3-bromo-2,6-difluorophenyl)methyl]-4-tert-butylcyclohexan-1-one
PubChem CID106264594
Molecular FormulaC17H21BrF2O
Molecular Weight359.25 g/mol
Exact Mass358.07
IUPAC Name2-[(3-bromo-2,6-difluorophenyl)methyl]-4-tert-butylcyclohexan-1-one
SMILESCC(C)(C)C1CCC(=O)C(Cc2c(F)ccc(Br)c2F)C1
InChIInChI=1S/C17H21BrF2O/c1-17(2,3)11-4-7-15(21)10(8-11)9-12-14(19)6-5-13(18)16(12)20/h5-6,10-11H,4,7-9H2,1-3H3
InChIKeyCRCYJUVIFOGKTO-UHFFFAOYSA-N
XLogP5.30
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.25
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-2-[(2,6-difluorophenyl)methyl]cyclohexan-1-one
CID 114930703
2-[(2-bromophenyl)methyl]-4-tert-butylcyclohexan-1-one
CID 55186721
trans-(2R,4R)-2-[(4-bromophenyl)methyl]-4-tert-butylcyclohexan-1-one
CID 129377272
3-[(3-bromo-2,6-difluorophenyl)methyl]piperidin-4-one
CID 106264603
4-tert-butyl-2-[(5-ethylthiophen-2-yl)methyl]cyclohexan-1-one
CID 63400185
1-[(3-bromo-2,6-difluorophenyl)methyl]-4-tert-butylcyclohexan-1-amine
CID 106265793
4-tert-butyl-2-[2-(4-fluorophenyl)-2-oxoethyl]cyclohexan-1-one
CID 83290485
4-tert-butyl-2-(pyridin-2-ylmethyl)cyclohexan-1-one
CID 79416698
4-tert-butyl-2-(cyclopentylmethyl)cyclohexan-1-one
CID 63399146
N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(2-methylcyclopropyl)methanamine
CID 106263727
1-bromo-3-[(2-bromo-5-methylcyclohexyl)methyl]-2,4-difluorobenzene
CID 106270446
2-(3-bromo-2,6-difluorophenyl)-1-cyclopropylethanone
CID 106265982

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-2,6-difluorophenyl)methyl]-4-tert-butylcyclohexan-1-one?
The IUPAC name of 2-[(3-bromo-2,6-difluorophenyl)methyl]-4-tert-butylcyclohexan-1-one (CID 106264594) is 2-[(3-bromo-2,6-difluorophenyl)methyl]-4-tert-butylcyclohexan-1-one.
What is the SMILES notation for 2-[(3-bromo-2,6-difluorophenyl)methyl]-4-tert-butylcyclohexan-1-one?
The canonical SMILES for 2-[(3-bromo-2,6-difluorophenyl)methyl]-4-tert-butylcyclohexan-1-one is CC(C)(C)C1CCC(=O)C(Cc2c(F)ccc(Br)c2F)C1.
What is the InChIKey of 2-[(3-bromo-2,6-difluorophenyl)methyl]-4-tert-butylcyclohexan-1-one?
The InChIKey is CRCYJUVIFOGKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrF2O/c1-17(2,3)11-4-7-15(21)10(8-11)9-12-14(19)6-5-13(18)16(12)20/h5-6,10-11H,4,7-9H2,1-3H3.
What are the key properties of 2-[(3-bromo-2,6-difluorophenyl)methyl]-4-tert-butylcyclohexan-1-one?
2-[(3-bromo-2,6-difluorophenyl)methyl]-4-tert-butylcyclohexan-1-one has a molecular weight of 359.25 g/mol, XLogP of 5.30, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-2,6-difluorophenyl)methyl]-4-tert-butylcyclohexan-1-one is sourced from PubChem (CID 106264594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).