4-(4-bromo-3-chloro-2-fluorophenyl)-1-methylazepan-4-ol

C13H16BrClFNO — CID 106761407

IUPAC4-(4-bromo-3-chloro-2-fluorophenyl)-1-methylazepan-4-ol
SMILESCN1CCCC(O)(c2ccc(Br)c(Cl)c2F)CC1
InChIInChI=1S/C13H16BrClFNO/c1-17-7-2-5-13(18,6-8-17)9-3-4-10(14)11(15)12(9)16/h3-4,18H,2,5-8H2,1H3
InChIKeyRKYYKLBZJNBAEE-UHFFFAOYSA-N
MW336.63 g/mol
LogP3.54
Rot. Bonds1

About 4-(4-bromo-3-chloro-2-fluorophenyl)-1-methylazepan-4-ol

4-(4-bromo-3-chloro-2-fluorophenyl)-1-methylazepan-4-ol (PubChem CID 106761407) has the molecular formula C13H16BrClFNO and a molecular weight of 336.63 g/mol. Its IUPAC name is 4-(4-bromo-3-chloro-2-fluorophenyl)-1-methylazepan-4-ol.

Molecular Properties

Compound Name4-(4-bromo-3-chloro-2-fluorophenyl)-1-methylazepan-4-ol
PubChem CID106761407
Molecular FormulaC13H16BrClFNO
Molecular Weight336.63 g/mol
Exact Mass335.01
IUPAC Name4-(4-bromo-3-chloro-2-fluorophenyl)-1-methylazepan-4-ol
SMILESCN1CCCC(O)(c2ccc(Br)c(Cl)c2F)CC1
InChIInChI=1S/C13H16BrClFNO/c1-17-7-2-5-13(18,6-8-17)9-3-4-10(14)11(15)12(9)16/h3-4,18H,2,5-8H2,1H3
InChIKeyRKYYKLBZJNBAEE-UHFFFAOYSA-N
XLogP3.54
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.63
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(4-bromo-3-chloro-2-fluorophenyl)-1-methylpiperidin-4-ol
CID 106761250
3-(4-bromo-3-chloro-2-fluorophenyl)-1-methylpiperidin-3-ol
CID 106761485
1-(4-bromo-3-chloro-2-fluorophenyl)-4-(ethylamino)cyclohexan-1-ol
CID 106763738
3-(3-bromo-2,6-difluorophenyl)-1-methylpiperidin-3-ol
CID 106941435
4-(2-bromophenyl)-1-methylpiperidin-4-ol
CID 53417639
4-(5-bromo-2-fluorophenyl)-1-methylpiperidin-4-ol
CID 79742352
1-(4-bromo-3-chloro-2-fluorophenyl)-2-tert-butylcyclohexan-1-ol
CID 106761218
4-(2-methoxy-3,4-dimethylphenyl)-1-methylazepan-4-ol
CID 103432584
4-(2,5-difluorophenyl)-1-methylpiperidin-4-ol
CID 12694024
4-(2,3-difluoro-4-methylphenyl)-1-ethylazepan-4-ol
CID 107512253
1-(4-bromo-3-chloro-2-fluorophenyl)-2,4,4-trimethylcyclopentan-1-ol
CID 106761590
4-(3-chloro-2-methylphenyl)-1-methylpiperidin-4-ol
CID 83824769

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-3-chloro-2-fluorophenyl)-1-methylazepan-4-ol?
The IUPAC name of 4-(4-bromo-3-chloro-2-fluorophenyl)-1-methylazepan-4-ol (CID 106761407) is 4-(4-bromo-3-chloro-2-fluorophenyl)-1-methylazepan-4-ol.
What is the SMILES notation for 4-(4-bromo-3-chloro-2-fluorophenyl)-1-methylazepan-4-ol?
The canonical SMILES for 4-(4-bromo-3-chloro-2-fluorophenyl)-1-methylazepan-4-ol is CN1CCCC(O)(c2ccc(Br)c(Cl)c2F)CC1.
What is the InChIKey of 4-(4-bromo-3-chloro-2-fluorophenyl)-1-methylazepan-4-ol?
The InChIKey is RKYYKLBZJNBAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClFNO/c1-17-7-2-5-13(18,6-8-17)9-3-4-10(14)11(15)12(9)16/h3-4,18H,2,5-8H2,1H3.
What are the key properties of 4-(4-bromo-3-chloro-2-fluorophenyl)-1-methylazepan-4-ol?
4-(4-bromo-3-chloro-2-fluorophenyl)-1-methylazepan-4-ol has a molecular weight of 336.63 g/mol, XLogP of 3.54, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-3-chloro-2-fluorophenyl)-1-methylazepan-4-ol is sourced from PubChem (CID 106761407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).