(4-bromo-3-chloro-2-fluorophenyl)-(1-methoxycycloheptyl)methanone

C15H17BrClFO2 — CID 106761933

IUPAC(4-bromo-3-chloro-2-fluorophenyl)-(1-methoxycycloheptyl)methanone
SMILESCOC1(C(=O)c2ccc(Br)c(Cl)c2F)CCCCCC1
InChIInChI=1S/C15H17BrClFO2/c1-20-15(8-4-2-3-5-9-15)14(19)10-6-7-11(16)12(17)13(10)18/h6-7H,2-5,8-9H2,1H3
InChIKeyIZXVHYHKZLZGKW-UHFFFAOYSA-N
MW363.65 g/mol
LogP5.16
Rot. Bonds3

About (4-bromo-3-chloro-2-fluorophenyl)-(1-methoxycycloheptyl)methanone

(4-bromo-3-chloro-2-fluorophenyl)-(1-methoxycycloheptyl)methanone (PubChem CID 106761933) has the molecular formula C15H17BrClFO2 and a molecular weight of 363.65 g/mol. Its IUPAC name is (4-bromo-3-chloro-2-fluorophenyl)-(1-methoxycycloheptyl)methanone.

Molecular Properties

Compound Name(4-bromo-3-chloro-2-fluorophenyl)-(1-methoxycycloheptyl)methanone
PubChem CID106761933
Molecular FormulaC15H17BrClFO2
Molecular Weight363.65 g/mol
Exact Mass362.01
IUPAC Name(4-bromo-3-chloro-2-fluorophenyl)-(1-methoxycycloheptyl)methanone
SMILESCOC1(C(=O)c2ccc(Br)c(Cl)c2F)CCCCCC1
InChIInChI=1S/C15H17BrClFO2/c1-20-15(8-4-2-3-5-9-15)14(19)10-6-7-11(16)12(17)13(10)18/h6-7H,2-5,8-9H2,1H3
InChIKeyIZXVHYHKZLZGKW-UHFFFAOYSA-N
XLogP5.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.65
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(1-methoxycyclopentyl)-(2,3,4-trifluorophenyl)methanone
CID 113432662
(1-methoxycyclobutyl)-(2,3,4-trifluorophenyl)methanone
CID 116707050
(4-bromo-3-chloro-2-fluorophenyl)-(2-methylpyrrolidin-2-yl)methanone
CID 106764011
(4-bromo-3-chloro-2-fluorophenyl)-(3-propylpyrrolidin-3-yl)methanone
CID 106763982
(4-bromothiophen-3-yl)-(1-methoxycyclopentyl)methanone
CID 104610162
(4-bromo-3-chloro-2-fluorophenyl)-(4,4-dimethylcyclohexyl)methanone
CID 106761798
(4-bromo-3-chloro-2-fluorophenyl)-(2-bromo-5-methoxyphenyl)methanone
CID 106764172
(2,4-dimethoxyphenyl)-(1-methoxycycloheptyl)methanone
CID 116750527
(3-bromo-2-fluorophenyl)-(1-methylcyclohexyl)methanone
CID 106829761
(4-bromo-3-chloro-2-fluorophenyl)-(4-bromo-2-methoxyphenyl)methanone
CID 106764162
(E)-1-(4-bromo-3-chloro-2-fluorophenyl)pent-2-en-1-one
CID 106761967
(1-methoxycyclopentyl)-[2-(trifluoromethyl)phenyl]methanone
CID 113432684

Frequently Asked Questions

What is the IUPAC name of (4-bromo-3-chloro-2-fluorophenyl)-(1-methoxycycloheptyl)methanone?
The IUPAC name of (4-bromo-3-chloro-2-fluorophenyl)-(1-methoxycycloheptyl)methanone (CID 106761933) is (4-bromo-3-chloro-2-fluorophenyl)-(1-methoxycycloheptyl)methanone.
What is the SMILES notation for (4-bromo-3-chloro-2-fluorophenyl)-(1-methoxycycloheptyl)methanone?
The canonical SMILES for (4-bromo-3-chloro-2-fluorophenyl)-(1-methoxycycloheptyl)methanone is COC1(C(=O)c2ccc(Br)c(Cl)c2F)CCCCCC1.
What is the InChIKey of (4-bromo-3-chloro-2-fluorophenyl)-(1-methoxycycloheptyl)methanone?
The InChIKey is IZXVHYHKZLZGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrClFO2/c1-20-15(8-4-2-3-5-9-15)14(19)10-6-7-11(16)12(17)13(10)18/h6-7H,2-5,8-9H2,1H3.
What are the key properties of (4-bromo-3-chloro-2-fluorophenyl)-(1-methoxycycloheptyl)methanone?
(4-bromo-3-chloro-2-fluorophenyl)-(1-methoxycycloheptyl)methanone has a molecular weight of 363.65 g/mol, XLogP of 5.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3-chloro-2-fluorophenyl)-(1-methoxycycloheptyl)methanone is sourced from PubChem (CID 106761933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).