[1-[(3-bromo-2,6-difluorophenyl)methyl]azepan-2-yl]methanol

C14H18BrF2NO — CID 106269231

IUPAC[1-[(3-bromo-2,6-difluorophenyl)methyl]azepan-2-yl]methanol
SMILESOCC1CCCCCN1Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C14H18BrF2NO/c15-12-5-6-13(16)11(14(12)17)8-18-7-3-1-2-4-10(18)9-19/h5-6,10,19H,1-4,7-9H2
InChIKeyWDPJVQOWFMFQRC-UHFFFAOYSA-N
MW334.20 g/mol
LogP3.46
Rot. Bonds3

About [1-[(3-bromo-2,6-difluorophenyl)methyl]azepan-2-yl]methanol

[1-[(3-bromo-2,6-difluorophenyl)methyl]azepan-2-yl]methanol (PubChem CID 106269231) has the molecular formula C14H18BrF2NO and a molecular weight of 334.20 g/mol. Its IUPAC name is [1-[(3-bromo-2,6-difluorophenyl)methyl]azepan-2-yl]methanol.

Molecular Properties

Compound Name[1-[(3-bromo-2,6-difluorophenyl)methyl]azepan-2-yl]methanol
PubChem CID106269231
Molecular FormulaC14H18BrF2NO
Molecular Weight334.20 g/mol
Exact Mass333.05
IUPAC Name[1-[(3-bromo-2,6-difluorophenyl)methyl]azepan-2-yl]methanol
SMILESOCC1CCCCCN1Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C14H18BrF2NO/c15-12-5-6-13(16)11(14(12)17)8-18-7-3-1-2-4-10(18)9-19/h5-6,10,19H,1-4,7-9H2
InChIKeyWDPJVQOWFMFQRC-UHFFFAOYSA-N
XLogP3.46
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.20
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

[1-[(2,6-difluorophenyl)methyl]azepan-2-yl]methanol
CID 114933196
methyl 2-[1-[(3-bromo-2,6-difluorophenyl)methyl]piperidin-2-yl]acetate
CID 106270339
1-[(3-bromo-2,6-difluorophenyl)methyl]-2-(3-bromopropyl)pyrrolidine
CID 114166788
1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
CID 120842678
1-[(3-bromo-2,6-difluorophenyl)methyl]piperidine-2-carbonitrile
CID 114165758
[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-2-yl]methanol
CID 60684893
[1-[(2-bromo-5-methoxyphenyl)methyl]azepan-2-yl]methanol
CID 116637167
[1-[(5-chloro-2-fluorophenyl)methyl]piperidin-2-yl]methanol
CID 103881513
[1-[(2,3-difluorophenyl)methyl]piperidin-2-yl]methanol
CID 60968324
[1-[(3-bromo-2,6-difluorophenyl)methyl]piperidin-3-yl]methanol
CID 106268333
[1-[(4-fluoro-3-methoxyphenyl)methyl]azepan-2-yl]methanol
CID 74233978
[1-[(2,4-dichlorophenyl)methyl]azepan-2-yl]methanol
CID 116637812

Frequently Asked Questions

What is the IUPAC name of [1-[(3-bromo-2,6-difluorophenyl)methyl]azepan-2-yl]methanol?
The IUPAC name of [1-[(3-bromo-2,6-difluorophenyl)methyl]azepan-2-yl]methanol (CID 106269231) is [1-[(3-bromo-2,6-difluorophenyl)methyl]azepan-2-yl]methanol.
What is the SMILES notation for [1-[(3-bromo-2,6-difluorophenyl)methyl]azepan-2-yl]methanol?
The canonical SMILES for [1-[(3-bromo-2,6-difluorophenyl)methyl]azepan-2-yl]methanol is OCC1CCCCCN1Cc1c(F)ccc(Br)c1F.
What is the InChIKey of [1-[(3-bromo-2,6-difluorophenyl)methyl]azepan-2-yl]methanol?
The InChIKey is WDPJVQOWFMFQRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrF2NO/c15-12-5-6-13(16)11(14(12)17)8-18-7-3-1-2-4-10(18)9-19/h5-6,10,19H,1-4,7-9H2.
What are the key properties of [1-[(3-bromo-2,6-difluorophenyl)methyl]azepan-2-yl]methanol?
[1-[(3-bromo-2,6-difluorophenyl)methyl]azepan-2-yl]methanol has a molecular weight of 334.20 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-bromo-2,6-difluorophenyl)methyl]azepan-2-yl]methanol is sourced from PubChem (CID 106269231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).