1-[(2-bromo-4-fluorophenyl)methyl]-4-methylazepan-4-ol

C14H19BrFNO — CID 107407691

IUPAC1-[(2-bromo-4-fluorophenyl)methyl]-4-methylazepan-4-ol
SMILESCC1(O)CCCN(Cc2ccc(F)cc2Br)CC1
InChIInChI=1S/C14H19BrFNO/c1-14(18)5-2-7-17(8-6-14)10-11-3-4-12(16)9-13(11)15/h3-4,9,18H,2,5-8,10H2,1H3
InChIKeyKRXSTUVKXIYHGR-UHFFFAOYSA-N
MW316.21 g/mol
LogP3.33
Rot. Bonds2

About 1-[(2-bromo-4-fluorophenyl)methyl]-4-methylazepan-4-ol

1-[(2-bromo-4-fluorophenyl)methyl]-4-methylazepan-4-ol (PubChem CID 107407691) has the molecular formula C14H19BrFNO and a molecular weight of 316.21 g/mol. Its IUPAC name is 1-[(2-bromo-4-fluorophenyl)methyl]-4-methylazepan-4-ol.

Molecular Properties

Compound Name1-[(2-bromo-4-fluorophenyl)methyl]-4-methylazepan-4-ol
PubChem CID107407691
Molecular FormulaC14H19BrFNO
Molecular Weight316.21 g/mol
Exact Mass315.06
IUPAC Name1-[(2-bromo-4-fluorophenyl)methyl]-4-methylazepan-4-ol
SMILESCC1(O)CCCN(Cc2ccc(F)cc2Br)CC1
InChIInChI=1S/C14H19BrFNO/c1-14(18)5-2-7-17(8-6-14)10-11-3-4-12(16)9-13(11)15/h3-4,9,18H,2,5-8,10H2,1H3
InChIKeyKRXSTUVKXIYHGR-UHFFFAOYSA-N
XLogP3.33
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.21
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(2-bromo-4-fluorophenyl)methyl]-4-methylazepan-4-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2-amino-5-fluorophenyl)methyl]-4-methylazepan-4-ol
CID 107403847
1-[(2-bromo-4-fluorophenyl)methyl]pyrrolidine
CID 60711879
1-[(4-amino-2-fluorophenyl)methyl]-4-methylazepan-4-ol
CID 107403903
1-[(2-bromo-4-fluorophenyl)methyl]azepane
CID 60711853
1-[(2-bromo-4-fluorophenyl)methyl]-4-methylpiperidine-4-carbonitrile
CID 103994039
1-[(4-chloro-2-fluorophenyl)methyl]-4-methylazepan-4-ol
CID 107408211
(3S)-1-[(2-bromo-4-fluorophenyl)methyl]-3-hydroxypiperidine-3-carboxamide
CID 129482461
4-fluoro-2-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]benzonitrile
CID 80702243
1-[(2-bromo-4-fluorophenyl)methyl]-4-(2-chloroethyl)-1,4-diazepane
CID 63388082
1-[(2-bromo-4-fluorophenyl)methyl]-3-ethyl-3-methyl-1,4-diazepane
CID 64871927
1-[(2-bromo-4-fluorophenyl)methyl]-4-propan-2-ylpiperidine
CID 103501620
1-[(4-bromo-2-chlorophenyl)methyl]-4-methylpiperidin-4-ol
CID 115695637

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-4-fluorophenyl)methyl]-4-methylazepan-4-ol?
The IUPAC name of 1-[(2-bromo-4-fluorophenyl)methyl]-4-methylazepan-4-ol (CID 107407691) is 1-[(2-bromo-4-fluorophenyl)methyl]-4-methylazepan-4-ol.
What is the SMILES notation for 1-[(2-bromo-4-fluorophenyl)methyl]-4-methylazepan-4-ol?
The canonical SMILES for 1-[(2-bromo-4-fluorophenyl)methyl]-4-methylazepan-4-ol is CC1(O)CCCN(Cc2ccc(F)cc2Br)CC1.
What is the InChIKey of 1-[(2-bromo-4-fluorophenyl)methyl]-4-methylazepan-4-ol?
The InChIKey is KRXSTUVKXIYHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrFNO/c1-14(18)5-2-7-17(8-6-14)10-11-3-4-12(16)9-13(11)15/h3-4,9,18H,2,5-8,10H2,1H3.
What are the key properties of 1-[(2-bromo-4-fluorophenyl)methyl]-4-methylazepan-4-ol?
1-[(2-bromo-4-fluorophenyl)methyl]-4-methylazepan-4-ol has a molecular weight of 316.21 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-4-fluorophenyl)methyl]-4-methylazepan-4-ol is sourced from PubChem (CID 107407691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).