(4-bromo-5-chloro-2-fluorophenyl)-(4-butylcyclohexyl)methanone

C17H21BrClFO — CID 105398268

IUPAC(4-bromo-5-chloro-2-fluorophenyl)-(4-butylcyclohexyl)methanone
SMILESCCCCC1CCC(C(=O)c2cc(Cl)c(Br)cc2F)CC1
InChIInChI=1S/C17H21BrClFO/c1-2-3-4-11-5-7-12(8-6-11)17(21)13-9-15(19)14(18)10-16(13)20/h9-12H,2-8H2,1H3
InChIKeyOBKMQIDNXADZAJ-UHFFFAOYSA-N
MW375.71 g/mol
LogP6.42
Rot. Bonds5

About (4-bromo-5-chloro-2-fluorophenyl)-(4-butylcyclohexyl)methanone

(4-bromo-5-chloro-2-fluorophenyl)-(4-butylcyclohexyl)methanone (PubChem CID 105398268) has the molecular formula C17H21BrClFO and a molecular weight of 375.71 g/mol. Its IUPAC name is (4-bromo-5-chloro-2-fluorophenyl)-(4-butylcyclohexyl)methanone.

Molecular Properties

Compound Name(4-bromo-5-chloro-2-fluorophenyl)-(4-butylcyclohexyl)methanone
PubChem CID105398268
Molecular FormulaC17H21BrClFO
Molecular Weight375.71 g/mol
Exact Mass374.04
IUPAC Name(4-bromo-5-chloro-2-fluorophenyl)-(4-butylcyclohexyl)methanone
SMILESCCCCC1CCC(C(=O)c2cc(Cl)c(Br)cc2F)CC1
InChIInChI=1S/C17H21BrClFO/c1-2-3-4-11-5-7-12(8-6-11)17(21)13-9-15(19)14(18)10-16(13)20/h9-12H,2-8H2,1H3
InChIKeyOBKMQIDNXADZAJ-UHFFFAOYSA-N
XLogP6.42
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.71
LogP ≤ 56.42
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-bromo-4-[bromo-(4-butylcyclohexyl)methyl]-2-chloro-5-fluorobenzene
CID 105400031
(3-bromo-5-methylthiophen-2-yl)-(4-butylcyclohexyl)methanone
CID 65279638
(4-bromo-2-fluorophenyl)-(4-ethylcyclohexyl)methanone
CID 114905882
[4-(4-butylcyclohexyl)cyclohexyl]-[4-(2,3-difluoro-4-methylphenyl)-2,3-difluorophenyl]methanone
CID 161018957
(4-butylcyclohexyl)-(2-ethoxyphenyl)methanone
CID 114971124
(4-butylcyclohexyl)-(4-iodophenyl)methanone
CID 43338206
2-(4-chloro-3-fluorophenyl)-1-(4-propylcyclohexyl)ethanone
CID 107883999
(4-fluorophenyl) 4-(4-butylcyclohexanecarbonyl)oxy-2-chlorobenzoate
CID 59297245
4-butyl-N-(2-chloro-4-iodophenyl)cyclohexane-1-carboxamide
CID 107606787
2-fluoro-4-(4-pentylcyclohexyl)benzoyl chloride
CID 54397331
2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzoyl chloride
CID 18792309
(2-methoxy-5-methylphenyl)-(4-propylcyclohexyl)methanone
CID 65423286

Frequently Asked Questions

What is the IUPAC name of (4-bromo-5-chloro-2-fluorophenyl)-(4-butylcyclohexyl)methanone?
The IUPAC name of (4-bromo-5-chloro-2-fluorophenyl)-(4-butylcyclohexyl)methanone (CID 105398268) is (4-bromo-5-chloro-2-fluorophenyl)-(4-butylcyclohexyl)methanone.
What is the SMILES notation for (4-bromo-5-chloro-2-fluorophenyl)-(4-butylcyclohexyl)methanone?
The canonical SMILES for (4-bromo-5-chloro-2-fluorophenyl)-(4-butylcyclohexyl)methanone is CCCCC1CCC(C(=O)c2cc(Cl)c(Br)cc2F)CC1.
What is the InChIKey of (4-bromo-5-chloro-2-fluorophenyl)-(4-butylcyclohexyl)methanone?
The InChIKey is OBKMQIDNXADZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrClFO/c1-2-3-4-11-5-7-12(8-6-11)17(21)13-9-15(19)14(18)10-16(13)20/h9-12H,2-8H2,1H3.
What are the key properties of (4-bromo-5-chloro-2-fluorophenyl)-(4-butylcyclohexyl)methanone?
(4-bromo-5-chloro-2-fluorophenyl)-(4-butylcyclohexyl)methanone has a molecular weight of 375.71 g/mol, XLogP of 6.42, 5 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)-(4-butylcyclohexyl)methanone is sourced from PubChem (CID 105398268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).