2-(bromomethyl)-2-phenylcyclotridecan-1-one

C20H29BrO — CID 132609011

IUPAC2-(bromomethyl)-2-phenylcyclotridecan-1-one
SMILESO=C1CCCCCCCCCCCC1(CBr)c1ccccc1
InChIInChI=1S/C20H29BrO/c21-17-20(18-13-9-8-10-14-18)16-12-7-5-3-1-2-4-6-11-15-19(20)22/h8-10,13-14H,1-7,11-12,15-17H2
InChIKeyNMMHBDDHHHJCAK-UHFFFAOYSA-N
MW365.36 g/mol
LogP6.19
Rot. Bonds2

About 2-(bromomethyl)-2-phenylcyclotridecan-1-one

2-(bromomethyl)-2-phenylcyclotridecan-1-one (PubChem CID 132609011) has the molecular formula C20H29BrO and a molecular weight of 365.36 g/mol. Its IUPAC name is 2-(bromomethyl)-2-phenylcyclotridecan-1-one.

Molecular Properties

Compound Name2-(bromomethyl)-2-phenylcyclotridecan-1-one
PubChem CID132609011
Molecular FormulaC20H29BrO
Molecular Weight365.36 g/mol
Exact Mass364.14
IUPAC Name2-(bromomethyl)-2-phenylcyclotridecan-1-one
SMILESO=C1CCCCCCCCCCCC1(CBr)c1ccccc1
InChIInChI=1S/C20H29BrO/c21-17-20(18-13-9-8-10-14-18)16-12-7-5-3-1-2-4-6-11-15-19(20)22/h8-10,13-14H,1-7,11-12,15-17H2
InChIKeyNMMHBDDHHHJCAK-UHFFFAOYSA-N
XLogP6.19
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.36
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(chloromethyl)-2-phenylcyclopentan-1-one
CID 102230862
2-phenyl-2-(2,2,2-trifluoroethyl)cyclopentan-1-one
CID 122215213
(2S)-2-phenyl-2-(2-trimethylsilylethoxymethyl)cyclohexan-1-one
CID 101020127
(2R)-2-(azidomethyl)-2-phenylcyclopentan-1-one
CID 102230871
2-(1-bromoethenyl)-2-phenylcyclohexan-1-one
CID 102390499
(2S)-2-[ethyl(methyl)amino]-2-phenylcyclohexan-1-one
CID 166169525
(2R)-2-(methylamino)-2-phenylcyclohexan-1-one
CID 94478337
2-(methylamino)-2-phenylcyclohexan-1-one;hydrochloride
CID 18705340
diethyl 2-[(2-oxo-1-phenylcyclopentyl)methyl]propanedioate
CID 132820039
2,2-dimethyl-N-[(E)-3-[(1S)-2-oxo-1-phenylcyclohexyl]prop-1-enyl]-N-phenylpropanamide
CID 132516373
2-naphthalen-2-yl-2-prop-2-enylcyclohexan-1-one
CID 86212741
2-(4-fluorophenyl)-2-(phenylselanylmethyl)cyclopentan-1-one
CID 146161588

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-2-phenylcyclotridecan-1-one?
The IUPAC name of 2-(bromomethyl)-2-phenylcyclotridecan-1-one (CID 132609011) is 2-(bromomethyl)-2-phenylcyclotridecan-1-one.
What is the SMILES notation for 2-(bromomethyl)-2-phenylcyclotridecan-1-one?
The canonical SMILES for 2-(bromomethyl)-2-phenylcyclotridecan-1-one is O=C1CCCCCCCCCCCC1(CBr)c1ccccc1.
What is the InChIKey of 2-(bromomethyl)-2-phenylcyclotridecan-1-one?
The InChIKey is NMMHBDDHHHJCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29BrO/c21-17-20(18-13-9-8-10-14-18)16-12-7-5-3-1-2-4-6-11-15-19(20)22/h8-10,13-14H,1-7,11-12,15-17H2.
What are the key properties of 2-(bromomethyl)-2-phenylcyclotridecan-1-one?
2-(bromomethyl)-2-phenylcyclotridecan-1-one has a molecular weight of 365.36 g/mol, XLogP of 6.19, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-2-phenylcyclotridecan-1-one is sourced from PubChem (CID 132609011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).