2-[(4-bromo-2-fluorophenyl)methyl]-2-propylazepane

C16H23BrFN — CID 79118020

IUPAC2-[(4-bromo-2-fluorophenyl)methyl]-2-propylazepane
SMILESCCCC1(Cc2ccc(Br)cc2F)CCCCCN1
InChIInChI=1S/C16H23BrFN/c1-2-8-16(9-4-3-5-10-19-16)12-13-6-7-14(17)11-15(13)18/h6-7,11,19H,2-5,8-10,12H2,1H3
InChIKeyPJXHLGCVPUBQGB-UHFFFAOYSA-N
MW328.27 g/mol
LogP4.83
Rot. Bonds4

About 2-[(4-bromo-2-fluorophenyl)methyl]-2-propylazepane

2-[(4-bromo-2-fluorophenyl)methyl]-2-propylazepane (PubChem CID 79118020) has the molecular formula C16H23BrFN and a molecular weight of 328.27 g/mol. Its IUPAC name is 2-[(4-bromo-2-fluorophenyl)methyl]-2-propylazepane.

Molecular Properties

Compound Name2-[(4-bromo-2-fluorophenyl)methyl]-2-propylazepane
PubChem CID79118020
Molecular FormulaC16H23BrFN
Molecular Weight328.27 g/mol
Exact Mass327.10
IUPAC Name2-[(4-bromo-2-fluorophenyl)methyl]-2-propylazepane
SMILESCCCC1(Cc2ccc(Br)cc2F)CCCCCN1
InChIInChI=1S/C16H23BrFN/c1-2-8-16(9-4-3-5-10-19-16)12-13-6-7-14(17)11-15(13)18/h6-7,11,19H,2-5,8-10,12H2,1H3
InChIKeyPJXHLGCVPUBQGB-UHFFFAOYSA-N
XLogP4.83
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.27
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[(2,6-difluorophenyl)methyl]-2-propylazepane
CID 114932369
2-[(5-bromo-2-fluorophenyl)methyl]-2-ethylpyrrolidine
CID 66466909
2-[(4-chloro-2-fluorophenyl)methyl]-2-ethylazepane
CID 114856386
2-[(2-chloro-5-fluorophenyl)methyl]-2-propylazepane
CID 102619096
2-[(4-methylphenyl)methyl]-2-propylpiperidine
CID 115058989
2-[(4-tert-butylphenyl)methyl]-2-propylazepane
CID 79119066
1-[(4-bromo-2-fluorophenyl)methyl]cyclooctane-1-carbonitrile
CID 80602529
N-[[1-[(4-bromo-2-fluorophenyl)methyl]cyclopentyl]methyl]-2-methylpropan-2-amine
CID 63508363
2-[(5-bromothiophen-2-yl)methyl]-2-propylpyrrolidine
CID 66468528
(2R)-2-benzyl-2-propylpyrrolidine
CID 124511321
2-[2-(4-bromophenyl)ethyl]-2-ethylpiperidine
CID 117271757
3-[(4-bromo-2-fluorophenyl)methyl]piperidine-3-carboxylic acid
CID 63132459

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-fluorophenyl)methyl]-2-propylazepane?
The IUPAC name of 2-[(4-bromo-2-fluorophenyl)methyl]-2-propylazepane (CID 79118020) is 2-[(4-bromo-2-fluorophenyl)methyl]-2-propylazepane.
What is the SMILES notation for 2-[(4-bromo-2-fluorophenyl)methyl]-2-propylazepane?
The canonical SMILES for 2-[(4-bromo-2-fluorophenyl)methyl]-2-propylazepane is CCCC1(Cc2ccc(Br)cc2F)CCCCCN1.
What is the InChIKey of 2-[(4-bromo-2-fluorophenyl)methyl]-2-propylazepane?
The InChIKey is PJXHLGCVPUBQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrFN/c1-2-8-16(9-4-3-5-10-19-16)12-13-6-7-14(17)11-15(13)18/h6-7,11,19H,2-5,8-10,12H2,1H3.
What are the key properties of 2-[(4-bromo-2-fluorophenyl)methyl]-2-propylazepane?
2-[(4-bromo-2-fluorophenyl)methyl]-2-propylazepane has a molecular weight of 328.27 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-fluorophenyl)methyl]-2-propylazepane is sourced from PubChem (CID 79118020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).