1-[(3-bromo-5-fluorophenyl)methyl]-4-propan-2-ylazepane

C16H23BrFN — CID 79706574

IUPAC1-[(3-bromo-5-fluorophenyl)methyl]-4-propan-2-ylazepane
SMILESCC(C)C1CCCN(Cc2cc(F)cc(Br)c2)CC1
InChIInChI=1S/C16H23BrFN/c1-12(2)14-4-3-6-19(7-5-14)11-13-8-15(17)10-16(18)9-13/h8-10,12,14H,3-7,11H2,1-2H3
InChIKeyDIBJHTANJRXIKD-UHFFFAOYSA-N
MW328.27 g/mol
LogP4.85
Rot. Bonds3

About 1-[(3-bromo-5-fluorophenyl)methyl]-4-propan-2-ylazepane

1-[(3-bromo-5-fluorophenyl)methyl]-4-propan-2-ylazepane (PubChem CID 79706574) has the molecular formula C16H23BrFN and a molecular weight of 328.27 g/mol. Its IUPAC name is 1-[(3-bromo-5-fluorophenyl)methyl]-4-propan-2-ylazepane.

Molecular Properties

Compound Name1-[(3-bromo-5-fluorophenyl)methyl]-4-propan-2-ylazepane
PubChem CID79706574
Molecular FormulaC16H23BrFN
Molecular Weight328.27 g/mol
Exact Mass327.10
IUPAC Name1-[(3-bromo-5-fluorophenyl)methyl]-4-propan-2-ylazepane
SMILESCC(C)C1CCCN(Cc2cc(F)cc(Br)c2)CC1
InChIInChI=1S/C16H23BrFN/c1-12(2)14-4-3-6-19(7-5-14)11-13-8-15(17)10-16(18)9-13/h8-10,12,14H,3-7,11H2,1-2H3
InChIKeyDIBJHTANJRXIKD-UHFFFAOYSA-N
XLogP4.85
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.27
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[1-[(3-bromo-5-fluorophenyl)methyl]piperidin-4-yl]ethanol
CID 103728236
1-[(3,5-difluorophenyl)methyl]-4-propan-2-ylpiperidine
CID 162490790
1-[(3-bromo-5-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane
CID 79711387
[1-[(3-bromo-5-fluorophenyl)methyl]piperidin-3-yl]methanamine
CID 79706155
1-[(3-bromo-5-fluorophenyl)methyl]-3-(chloromethyl)piperidine
CID 79708872
1-[(3-bromo-5-fluorophenyl)methyl]-2-(2-chloropropyl)pyrrolidine
CID 112747891
2,6-difluoro-4-[(4-propan-2-ylpiperidin-1-yl)methyl]phenol
CID 103887255
1-[(3-bromo-5-fluorophenyl)methyl]-N,N-dimethylpyrrolidin-3-amine
CID 79706473
1-[(3-bromo-5-fluorophenyl)methyl]-N-(cyclopropylmethyl)piperidin-4-amine;hydrochloride
CID 119926791
3-fluoro-5-[(4-propan-2-ylpiperidin-1-yl)methyl]benzenecarbothioamide
CID 103495761
(3S)-1-[(3-bromo-5-fluorophenyl)methyl]pyrrolidin-3-ol
CID 79673830
1-[(3-bromo-5-fluorophenyl)methyl]-3-chloro-4-methylpiperidine
CID 102959990

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-5-fluorophenyl)methyl]-4-propan-2-ylazepane?
The IUPAC name of 1-[(3-bromo-5-fluorophenyl)methyl]-4-propan-2-ylazepane (CID 79706574) is 1-[(3-bromo-5-fluorophenyl)methyl]-4-propan-2-ylazepane.
What is the SMILES notation for 1-[(3-bromo-5-fluorophenyl)methyl]-4-propan-2-ylazepane?
The canonical SMILES for 1-[(3-bromo-5-fluorophenyl)methyl]-4-propan-2-ylazepane is CC(C)C1CCCN(Cc2cc(F)cc(Br)c2)CC1.
What is the InChIKey of 1-[(3-bromo-5-fluorophenyl)methyl]-4-propan-2-ylazepane?
The InChIKey is DIBJHTANJRXIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrFN/c1-12(2)14-4-3-6-19(7-5-14)11-13-8-15(17)10-16(18)9-13/h8-10,12,14H,3-7,11H2,1-2H3.
What are the key properties of 1-[(3-bromo-5-fluorophenyl)methyl]-4-propan-2-ylazepane?
1-[(3-bromo-5-fluorophenyl)methyl]-4-propan-2-ylazepane has a molecular weight of 328.27 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-5-fluorophenyl)methyl]-4-propan-2-ylazepane is sourced from PubChem (CID 79706574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).