1-(2-bromo-3,3,3-trifluoropropyl)-4-propan-2-ylazepane

C12H21BrF3N — CID 64759361

IUPAC1-(2-bromo-3,3,3-trifluoropropyl)-4-propan-2-ylazepane
SMILESCC(C)C1CCCN(CC(Br)C(F)(F)F)CC1
InChIInChI=1S/C12H21BrF3N/c1-9(2)10-4-3-6-17(7-5-10)8-11(13)12(14,15)16/h9-11H,3-8H2,1-2H3
InChIKeyZDTXYULQEZFRAD-UHFFFAOYSA-N
MW316.21 g/mol
LogP4.07
Rot. Bonds3

About 1-(2-bromo-3,3,3-trifluoropropyl)-4-propan-2-ylazepane

1-(2-bromo-3,3,3-trifluoropropyl)-4-propan-2-ylazepane (PubChem CID 64759361) has the molecular formula C12H21BrF3N and a molecular weight of 316.21 g/mol. Its IUPAC name is 1-(2-bromo-3,3,3-trifluoropropyl)-4-propan-2-ylazepane.

Molecular Properties

Compound Name1-(2-bromo-3,3,3-trifluoropropyl)-4-propan-2-ylazepane
PubChem CID64759361
Molecular FormulaC12H21BrF3N
Molecular Weight316.21 g/mol
Exact Mass315.08
IUPAC Name1-(2-bromo-3,3,3-trifluoropropyl)-4-propan-2-ylazepane
SMILESCC(C)C1CCCN(CC(Br)C(F)(F)F)CC1
InChIInChI=1S/C12H21BrF3N/c1-9(2)10-4-3-6-17(7-5-10)8-11(13)12(14,15)16/h9-11H,3-8H2,1-2H3
InChIKeyZDTXYULQEZFRAD-UHFFFAOYSA-N
XLogP4.07
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.21
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(2-bromo-3,3,3-trifluoropropyl)-4-propan-2-ylazepane 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-[(2R)-2-bromo-3,3,3-trifluoropropyl]piperidine
CID 124508985
1-[1-(2-bromo-3,3,3-trifluoropropyl)pyrrolidin-3-yl]ethanol
CID 112628065
1-(2-bromo-3,3,3-trifluoropropyl)piperidin-3-ol
CID 64756949
1-[2-(bromomethyl)butyl]-4-propan-2-ylazepane
CID 64997806
1-(2-bromo-3,3,3-trifluoropropyl)-3-(methoxymethyl)piperidine
CID 106588378
1-(2-bromo-3,3,3-trifluoropropyl)piperidine-3-carbonitrile
CID 164658014
3-[(4-propan-2-ylazepan-1-yl)methyl]pentan-3-amine
CID 79814334
3,3,3-trifluoro-2-[(4-propan-2-ylpiperidin-1-yl)methyl]propanethioamide
CID 103495762
1-[2-(4-propan-2-ylazepan-1-yl)ethyl]piperidin-4-amine
CID 79328072
[1-(2-bromo-3,3,3-trifluoropropyl)pyrrolidin-3-yl]methanol
CID 112628033
1-(2,2,3,3,3-pentafluoropropyl)-4-propan-2-ylpiperidine
CID 137409417
2,2-difluoro-3-(4-propan-2-ylpiperidin-1-yl)propan-1-ol
CID 174183157

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3,3,3-trifluoropropyl)-4-propan-2-ylazepane?
The IUPAC name of 1-(2-bromo-3,3,3-trifluoropropyl)-4-propan-2-ylazepane (CID 64759361) is 1-(2-bromo-3,3,3-trifluoropropyl)-4-propan-2-ylazepane.
What is the SMILES notation for 1-(2-bromo-3,3,3-trifluoropropyl)-4-propan-2-ylazepane?
The canonical SMILES for 1-(2-bromo-3,3,3-trifluoropropyl)-4-propan-2-ylazepane is CC(C)C1CCCN(CC(Br)C(F)(F)F)CC1.
What is the InChIKey of 1-(2-bromo-3,3,3-trifluoropropyl)-4-propan-2-ylazepane?
The InChIKey is ZDTXYULQEZFRAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrF3N/c1-9(2)10-4-3-6-17(7-5-10)8-11(13)12(14,15)16/h9-11H,3-8H2,1-2H3.
What are the key properties of 1-(2-bromo-3,3,3-trifluoropropyl)-4-propan-2-ylazepane?
1-(2-bromo-3,3,3-trifluoropropyl)-4-propan-2-ylazepane has a molecular weight of 316.21 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-3,3,3-trifluoropropyl)-4-propan-2-ylazepane is sourced from PubChem (CID 64759361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).