(4-bromo-5-chloro-2-fluorophenyl)-(1-methylcyclopentyl)methanone

C13H13BrClFO — CID 105398359

IUPAC(4-bromo-5-chloro-2-fluorophenyl)-(1-methylcyclopentyl)methanone
SMILESCC1(C(=O)c2cc(Cl)c(Br)cc2F)CCCC1
InChIInChI=1S/C13H13BrClFO/c1-13(4-2-3-5-13)12(17)8-6-10(15)9(14)7-11(8)16/h6-7H,2-5H2,1H3
InChIKeyQMOSGAVRZVNFRD-UHFFFAOYSA-N
MW319.60 g/mol
LogP5.00
Rot. Bonds2

About (4-bromo-5-chloro-2-fluorophenyl)-(1-methylcyclopentyl)methanone

(4-bromo-5-chloro-2-fluorophenyl)-(1-methylcyclopentyl)methanone (PubChem CID 105398359) has the molecular formula C13H13BrClFO and a molecular weight of 319.60 g/mol. Its IUPAC name is (4-bromo-5-chloro-2-fluorophenyl)-(1-methylcyclopentyl)methanone.

Molecular Properties

Compound Name(4-bromo-5-chloro-2-fluorophenyl)-(1-methylcyclopentyl)methanone
PubChem CID105398359
Molecular FormulaC13H13BrClFO
Molecular Weight319.60 g/mol
Exact Mass317.98
IUPAC Name(4-bromo-5-chloro-2-fluorophenyl)-(1-methylcyclopentyl)methanone
SMILESCC1(C(=O)c2cc(Cl)c(Br)cc2F)CCCC1
InChIInChI=1S/C13H13BrClFO/c1-13(4-2-3-5-13)12(17)8-6-10(15)9(14)7-11(8)16/h6-7H,2-5H2,1H3
InChIKeyQMOSGAVRZVNFRD-UHFFFAOYSA-N
XLogP5.00
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.60
LogP ≤ 55.00
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

1-(4-bromo-5-chloro-2-fluorophenyl)-2-chloropropan-1-one
CID 105398210
(3-bromo-2-fluorophenyl)-(1-methylcyclohexyl)methanone
CID 106829761
(2-chlorophenyl)-(1-methylcyclohexyl)methanone
CID 22173260
(2,4-difluoro-5-methylphenyl)-(1-methylcyclopropyl)methanone
CID 130553061
(4-bromo-5-chloro-2-fluorophenyl)-(4-chlorophenyl)methanone
CID 105398339
(4-bromo-5-chlorothiophen-2-yl)-(1-methylcyclohexyl)methanone
CID 106826690
(4-bromo-5-chloro-2-fluorophenyl)-(3-bromo-2-methylphenyl)methanone
CID 105398350
(4-bromo-5-chloro-2-fluorophenyl)-(2-bromo-4-chlorophenyl)methanone
CID 107987246
(2,5-dichlorothiophen-3-yl)-(1-methylcyclohexyl)methanone
CID 106826585
(5-amino-2,4-difluorophenyl)-(4-bromo-5-chloro-2-fluorophenyl)methanone
CID 105400298
(2,3-difluoro-4-methylphenyl)-(1-methylcyclohexyl)methanone
CID 107515108
(5-amino-2-bromo-4-fluorophenyl)-(4-bromo-5-chloro-2-fluorophenyl)methanone
CID 105400273

Frequently Asked Questions

What is the IUPAC name of (4-bromo-5-chloro-2-fluorophenyl)-(1-methylcyclopentyl)methanone?
The IUPAC name of (4-bromo-5-chloro-2-fluorophenyl)-(1-methylcyclopentyl)methanone (CID 105398359) is (4-bromo-5-chloro-2-fluorophenyl)-(1-methylcyclopentyl)methanone.
What is the SMILES notation for (4-bromo-5-chloro-2-fluorophenyl)-(1-methylcyclopentyl)methanone?
The canonical SMILES for (4-bromo-5-chloro-2-fluorophenyl)-(1-methylcyclopentyl)methanone is CC1(C(=O)c2cc(Cl)c(Br)cc2F)CCCC1.
What is the InChIKey of (4-bromo-5-chloro-2-fluorophenyl)-(1-methylcyclopentyl)methanone?
The InChIKey is QMOSGAVRZVNFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClFO/c1-13(4-2-3-5-13)12(17)8-6-10(15)9(14)7-11(8)16/h6-7H,2-5H2,1H3.
What are the key properties of (4-bromo-5-chloro-2-fluorophenyl)-(1-methylcyclopentyl)methanone?
(4-bromo-5-chloro-2-fluorophenyl)-(1-methylcyclopentyl)methanone has a molecular weight of 319.60 g/mol, XLogP of 5.00, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-5-chloro-2-fluorophenyl)-(1-methylcyclopentyl)methanone is sourced from PubChem (CID 105398359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).