4-(2-bromo-5-fluorophenyl)-3,3-dimethyl-N-(2-methylpropyl)butan-1-amine

C16H25BrFN — CID 81035051

IUPAC4-(2-bromo-5-fluorophenyl)-3,3-dimethyl-N-(2-methylpropyl)butan-1-amine
SMILESCC(C)CNCCC(C)(C)Cc1cc(F)ccc1Br
InChIInChI=1S/C16H25BrFN/c1-12(2)11-19-8-7-16(3,4)10-13-9-14(18)5-6-15(13)17/h5-6,9,12,19H,7-8,10-11H2,1-4H3
InChIKeyJWKDGJLMGFVOEX-UHFFFAOYSA-N
MW330.29 g/mol
LogP4.79
Rot. Bonds7

About 4-(2-bromo-5-fluorophenyl)-3,3-dimethyl-N-(2-methylpropyl)butan-1-amine

4-(2-bromo-5-fluorophenyl)-3,3-dimethyl-N-(2-methylpropyl)butan-1-amine (PubChem CID 81035051) has the molecular formula C16H25BrFN and a molecular weight of 330.29 g/mol. Its IUPAC name is 4-(2-bromo-5-fluorophenyl)-3,3-dimethyl-N-(2-methylpropyl)butan-1-amine.

Molecular Properties

Compound Name4-(2-bromo-5-fluorophenyl)-3,3-dimethyl-N-(2-methylpropyl)butan-1-amine
PubChem CID81035051
Molecular FormulaC16H25BrFN
Molecular Weight330.29 g/mol
Exact Mass329.12
IUPAC Name4-(2-bromo-5-fluorophenyl)-3,3-dimethyl-N-(2-methylpropyl)butan-1-amine
SMILESCC(C)CNCCC(C)(C)Cc1cc(F)ccc1Br
InChIInChI=1S/C16H25BrFN/c1-12(2)11-19-8-7-16(3,4)10-13-9-14(18)5-6-15(13)17/h5-6,9,12,19H,7-8,10-11H2,1-4H3
InChIKeyJWKDGJLMGFVOEX-UHFFFAOYSA-N
XLogP4.79
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.29
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-bromo-5-fluorophenyl)methyl]-2,3-dimethyl-N-(2-methylpropyl)butan-1-amine
CID 83151219
N-[(2-bromo-5-fluorophenyl)methyl]-2-methylpropan-1-amine
CID 28566155
4-(4-fluorophenyl)-3,3-dimethyl-N-(2-methylpropyl)butan-1-amine
CID 81034537
3-(2-bromo-5-fluorophenyl)-N-tert-butyl-2,2-dimethylpropan-1-amine
CID 62723348
3-(2-bromo-5-fluorophenyl)-N-(2-methoxyethyl)-2,2-dimethylpropan-1-amine
CID 62724558
1-(2,4-difluorophenyl)-2-methyl-4-(2-methylpropylamino)butan-2-ol
CID 66001676
3-(5-fluoro-2-methylphenyl)-3-methyl-N-(2-methylpropyl)butan-1-amine
CID 81035050
5-(4-fluorophenyl)-3,3-dimethyl-N-(2-methylpropyl)pentan-1-amine
CID 65305104
3-(2,5-difluorophenyl)-3-methyl-N-(2-methylpropyl)butan-1-amine
CID 79830832
4-(3-fluoro-4-methoxyphenyl)-3,3-dimethyl-N-(2-methylpropyl)butan-1-amine
CID 81034908
1-(2-bromo-5-fluorophenyl)-2-methylpentan-2-amine
CID 65020022
4-(3-chloro-4-fluorophenyl)-3,3-dimethyl-N-(2-methylpropyl)butan-1-amine
CID 103042327

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-5-fluorophenyl)-3,3-dimethyl-N-(2-methylpropyl)butan-1-amine?
The IUPAC name of 4-(2-bromo-5-fluorophenyl)-3,3-dimethyl-N-(2-methylpropyl)butan-1-amine (CID 81035051) is 4-(2-bromo-5-fluorophenyl)-3,3-dimethyl-N-(2-methylpropyl)butan-1-amine.
What is the SMILES notation for 4-(2-bromo-5-fluorophenyl)-3,3-dimethyl-N-(2-methylpropyl)butan-1-amine?
The canonical SMILES for 4-(2-bromo-5-fluorophenyl)-3,3-dimethyl-N-(2-methylpropyl)butan-1-amine is CC(C)CNCCC(C)(C)Cc1cc(F)ccc1Br.
What is the InChIKey of 4-(2-bromo-5-fluorophenyl)-3,3-dimethyl-N-(2-methylpropyl)butan-1-amine?
The InChIKey is JWKDGJLMGFVOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrFN/c1-12(2)11-19-8-7-16(3,4)10-13-9-14(18)5-6-15(13)17/h5-6,9,12,19H,7-8,10-11H2,1-4H3.
What are the key properties of 4-(2-bromo-5-fluorophenyl)-3,3-dimethyl-N-(2-methylpropyl)butan-1-amine?
4-(2-bromo-5-fluorophenyl)-3,3-dimethyl-N-(2-methylpropyl)butan-1-amine has a molecular weight of 330.29 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-5-fluorophenyl)-3,3-dimethyl-N-(2-methylpropyl)butan-1-amine is sourced from PubChem (CID 81035051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).