4-[2-(bromomethyl)-4-fluorophenyl]-7,7-dimethyl-1,4-thiazepane

C14H19BrFNS — CID 107456786

IUPAC4-[2-(bromomethyl)-4-fluorophenyl]-7,7-dimethyl-1,4-thiazepane
SMILESCC1(C)CCN(c2ccc(F)cc2CBr)CCS1
InChIInChI=1S/C14H19BrFNS/c1-14(2)5-6-17(7-8-18-14)13-4-3-12(16)9-11(13)10-15/h3-4,9H,5-8,10H2,1-2H3
InChIKeyHWJLELAAMFQVOO-UHFFFAOYSA-N
MW332.28 g/mol
LogP4.44
Rot. Bonds2

About 4-[2-(bromomethyl)-4-fluorophenyl]-7,7-dimethyl-1,4-thiazepane

4-[2-(bromomethyl)-4-fluorophenyl]-7,7-dimethyl-1,4-thiazepane (PubChem CID 107456786) has the molecular formula C14H19BrFNS and a molecular weight of 332.28 g/mol. Its IUPAC name is 4-[2-(bromomethyl)-4-fluorophenyl]-7,7-dimethyl-1,4-thiazepane.

Molecular Properties

Compound Name4-[2-(bromomethyl)-4-fluorophenyl]-7,7-dimethyl-1,4-thiazepane
PubChem CID107456786
Molecular FormulaC14H19BrFNS
Molecular Weight332.28 g/mol
Exact Mass331.04
IUPAC Name4-[2-(bromomethyl)-4-fluorophenyl]-7,7-dimethyl-1,4-thiazepane
SMILESCC1(C)CCN(c2ccc(F)cc2CBr)CCS1
InChIInChI=1S/C14H19BrFNS/c1-14(2)5-6-17(7-8-18-14)13-4-3-12(16)9-11(13)10-15/h3-4,9H,5-8,10H2,1-2H3
InChIKeyHWJLELAAMFQVOO-UHFFFAOYSA-N
XLogP4.44
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.28
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-fluorophenyl]propan-2-amine
CID 107459857
4-[2-(bromomethyl)-4-fluorophenyl]thiomorpholine
CID 107079726
4-[2-(bromomethyl)-4-chlorophenyl]-2,2-dimethylthiomorpholine
CID 107085295
(1S)-1-[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-fluorophenyl]ethanol
CID 107456630
N-[[5-chloro-2-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]methyl]propan-2-amine
CID 107457004
2-[2-(4,4-dimethylpiperidin-1-yl)-5-fluorophenyl]ethanamine
CID 63784618
4-bromo-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzonitrile
CID 107454974
1-[2-(bromomethyl)-4-fluorophenyl]-4-(methoxymethyl)piperidine
CID 107083831
1-[2-(bromomethyl)-4-fluorophenyl]-3,4-dimethylpiperidine
CID 107085212
1-[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-methylphenyl]propan-2-amine
CID 107459824
[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-fluorophenyl]methanamine
CID 107453127
4-[3-(chloromethyl)-4-pyridinyl]-7,7-dimethyl-1,4-thiazepane
CID 107458305

Frequently Asked Questions

What is the IUPAC name of 4-[2-(bromomethyl)-4-fluorophenyl]-7,7-dimethyl-1,4-thiazepane?
The IUPAC name of 4-[2-(bromomethyl)-4-fluorophenyl]-7,7-dimethyl-1,4-thiazepane (CID 107456786) is 4-[2-(bromomethyl)-4-fluorophenyl]-7,7-dimethyl-1,4-thiazepane.
What is the SMILES notation for 4-[2-(bromomethyl)-4-fluorophenyl]-7,7-dimethyl-1,4-thiazepane?
The canonical SMILES for 4-[2-(bromomethyl)-4-fluorophenyl]-7,7-dimethyl-1,4-thiazepane is CC1(C)CCN(c2ccc(F)cc2CBr)CCS1.
What is the InChIKey of 4-[2-(bromomethyl)-4-fluorophenyl]-7,7-dimethyl-1,4-thiazepane?
The InChIKey is HWJLELAAMFQVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrFNS/c1-14(2)5-6-17(7-8-18-14)13-4-3-12(16)9-11(13)10-15/h3-4,9H,5-8,10H2,1-2H3.
What are the key properties of 4-[2-(bromomethyl)-4-fluorophenyl]-7,7-dimethyl-1,4-thiazepane?
4-[2-(bromomethyl)-4-fluorophenyl]-7,7-dimethyl-1,4-thiazepane has a molecular weight of 332.28 g/mol, XLogP of 4.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(bromomethyl)-4-fluorophenyl]-7,7-dimethyl-1,4-thiazepane is sourced from PubChem (CID 107456786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).