3-bromo-N-[(2,5-difluorophenyl)methyl]-N-propan-2-ylpropan-1-amine

C13H18BrF2N — CID 80680405

IUPAC3-bromo-N-[(2,5-difluorophenyl)methyl]-N-propan-2-ylpropan-1-amine
SMILESCC(C)N(CCCBr)Cc1cc(F)ccc1F
InChIInChI=1S/C13H18BrF2N/c1-10(2)17(7-3-6-14)9-11-8-12(15)4-5-13(11)16/h4-5,8,10H,3,6-7,9H2,1-2H3
InChIKeyBCJFOOPYTSKBGW-UHFFFAOYSA-N
MW306.19 g/mol
LogP3.96
Rot. Bonds6

About 3-bromo-N-[(2,5-difluorophenyl)methyl]-N-propan-2-ylpropan-1-amine

3-bromo-N-[(2,5-difluorophenyl)methyl]-N-propan-2-ylpropan-1-amine (PubChem CID 80680405) has the molecular formula C13H18BrF2N and a molecular weight of 306.19 g/mol. Its IUPAC name is 3-bromo-N-[(2,5-difluorophenyl)methyl]-N-propan-2-ylpropan-1-amine.

Molecular Properties

Compound Name3-bromo-N-[(2,5-difluorophenyl)methyl]-N-propan-2-ylpropan-1-amine
PubChem CID80680405
Molecular FormulaC13H18BrF2N
Molecular Weight306.19 g/mol
Exact Mass305.06
IUPAC Name3-bromo-N-[(2,5-difluorophenyl)methyl]-N-propan-2-ylpropan-1-amine
SMILESCC(C)N(CCCBr)Cc1cc(F)ccc1F
InChIInChI=1S/C13H18BrF2N/c1-10(2)17(7-3-6-14)9-11-8-12(15)4-5-13(11)16/h4-5,8,10H,3,6-7,9H2,1-2H3
InChIKeyBCJFOOPYTSKBGW-UHFFFAOYSA-N
XLogP3.96
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.19
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[(2,5-difluorophenyl)methyl-propan-2-ylamino]ethanol
CID 62021731
N-(2-bromoethyl)-N-[(5-bromo-2-fluorophenyl)methyl]propan-2-amine
CID 80670345
3-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-N-propan-2-ylpropan-1-amine
CID 80691247
1-[(2,5-difluorophenyl)methyl-propan-2-ylamino]propan-2-ol
CID 111107872
2-[(5-fluoro-2-methylphenyl)methyl-propan-2-ylamino]ethanol
CID 115970192
3-chloro-N-[(2-chloro-4-fluorophenyl)methyl]-N-propan-2-ylpropan-1-amine
CID 55183128
3-bromo-N-[(2-chloro-6-fluorophenyl)methyl]-N-propan-2-ylpropan-1-amine
CID 80678902
N-[[5-(aminomethyl)-2-fluorophenyl]methyl]-N-propan-2-ylpentan-1-amine
CID 55001858
3-bromo-N-[(3-chlorophenyl)methyl]-N-propan-2-ylpropan-1-amine
CID 80680513
N-[(2-bromo-4-fluorophenyl)methyl]-N-(2-chloroethyl)propan-2-amine
CID 63387791
4-[(2-cyano-5-fluorophenyl)methyl-propan-2-ylamino]butanoic acid
CID 64768912
2-[(2-fluoro-5-methylphenyl)methyl-propan-2-ylamino]ethanol
CID 115880050

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(2,5-difluorophenyl)methyl]-N-propan-2-ylpropan-1-amine?
The IUPAC name of 3-bromo-N-[(2,5-difluorophenyl)methyl]-N-propan-2-ylpropan-1-amine (CID 80680405) is 3-bromo-N-[(2,5-difluorophenyl)methyl]-N-propan-2-ylpropan-1-amine.
What is the SMILES notation for 3-bromo-N-[(2,5-difluorophenyl)methyl]-N-propan-2-ylpropan-1-amine?
The canonical SMILES for 3-bromo-N-[(2,5-difluorophenyl)methyl]-N-propan-2-ylpropan-1-amine is CC(C)N(CCCBr)Cc1cc(F)ccc1F.
What is the InChIKey of 3-bromo-N-[(2,5-difluorophenyl)methyl]-N-propan-2-ylpropan-1-amine?
The InChIKey is BCJFOOPYTSKBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrF2N/c1-10(2)17(7-3-6-14)9-11-8-12(15)4-5-13(11)16/h4-5,8,10H,3,6-7,9H2,1-2H3.
What are the key properties of 3-bromo-N-[(2,5-difluorophenyl)methyl]-N-propan-2-ylpropan-1-amine?
3-bromo-N-[(2,5-difluorophenyl)methyl]-N-propan-2-ylpropan-1-amine has a molecular weight of 306.19 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(2,5-difluorophenyl)methyl]-N-propan-2-ylpropan-1-amine is sourced from PubChem (CID 80680405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).