1-(3-bromo-4-fluorophenyl)-3-N,3-N,3-trimethylbutane-2,3-diamine

C13H20BrFN2 — CID 79053276

IUPAC1-(3-bromo-4-fluorophenyl)-3-N,3-N,3-trimethylbutane-2,3-diamine
SMILESCN(C)C(C)(C)C(N)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C13H20BrFN2/c1-13(2,17(3)4)12(16)8-9-5-6-11(15)10(14)7-9/h5-7,12H,8,16H2,1-4H3
InChIKeyOORGRGXVQDQDTP-UHFFFAOYSA-N
MW303.22 g/mol
LogP2.80
Rot. Bonds4

About 1-(3-bromo-4-fluorophenyl)-3-N,3-N,3-trimethylbutane-2,3-diamine

1-(3-bromo-4-fluorophenyl)-3-N,3-N,3-trimethylbutane-2,3-diamine (PubChem CID 79053276) has the molecular formula C13H20BrFN2 and a molecular weight of 303.22 g/mol. Its IUPAC name is 1-(3-bromo-4-fluorophenyl)-3-N,3-N,3-trimethylbutane-2,3-diamine.

Molecular Properties

Compound Name1-(3-bromo-4-fluorophenyl)-3-N,3-N,3-trimethylbutane-2,3-diamine
PubChem CID79053276
Molecular FormulaC13H20BrFN2
Molecular Weight303.22 g/mol
Exact Mass302.08
IUPAC Name1-(3-bromo-4-fluorophenyl)-3-N,3-N,3-trimethylbutane-2,3-diamine
SMILESCN(C)C(C)(C)C(N)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C13H20BrFN2/c1-13(2,17(3)4)12(16)8-9-5-6-11(15)10(14)7-9/h5-7,12H,8,16H2,1-4H3
InChIKeyOORGRGXVQDQDTP-UHFFFAOYSA-N
XLogP2.80
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.22
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chloro-4-fluorophenyl)-3-N,3-N,3-trimethylbutane-2,3-diamine
CID 103040194
1-(2-bromo-4-fluorophenyl)-3-N,3-N,3-trimethylbutane-2,3-diamine
CID 79053380
1-(3-bromo-4-fluorophenyl)-3-tert-butylsulfanylpropan-2-amine
CID 65132326
1-(3-bromo-4-fluorophenyl)-3-ethyl-2-N,3-N,3-N-trimethylpentane-2,3-diamine
CID 79062520
1-(3-bromo-4-fluorophenyl)-3,4-dimethylpentan-2-amine
CID 115818971
1-(3-bromo-4-fluorophenyl)-2-N-ethyl-3-N,3-N,3-trimethylpentane-2,3-diamine
CID 79063157
tert-butyl (2S)-2-amino-3-(3-bromo-4-fluorophenyl)propanoate
CID 68770438
1-(3-bromo-4-methoxyphenyl)-3-N,3-N-diethyl-3-methylbutane-2,3-diamine
CID 79053067
1-(2-fluorophenyl)-3-N,3-N,3-trimethylbutane-2,3-diamine
CID 79053079
1-(2-amino-4-pyridinyl)-3-N,3-N,3-trimethylbutane-2,3-diamine
CID 79052780
2-(3-bromo-4-fluorophenyl)-1-(4-methylphenyl)ethanamine
CID 54971855
1-(3-bromo-4-fluorophenyl)-4-cyclopentylbutan-2-amine
CID 115818846

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-fluorophenyl)-3-N,3-N,3-trimethylbutane-2,3-diamine?
The IUPAC name of 1-(3-bromo-4-fluorophenyl)-3-N,3-N,3-trimethylbutane-2,3-diamine (CID 79053276) is 1-(3-bromo-4-fluorophenyl)-3-N,3-N,3-trimethylbutane-2,3-diamine.
What is the SMILES notation for 1-(3-bromo-4-fluorophenyl)-3-N,3-N,3-trimethylbutane-2,3-diamine?
The canonical SMILES for 1-(3-bromo-4-fluorophenyl)-3-N,3-N,3-trimethylbutane-2,3-diamine is CN(C)C(C)(C)C(N)Cc1ccc(F)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-fluorophenyl)-3-N,3-N,3-trimethylbutane-2,3-diamine?
The InChIKey is OORGRGXVQDQDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrFN2/c1-13(2,17(3)4)12(16)8-9-5-6-11(15)10(14)7-9/h5-7,12H,8,16H2,1-4H3.
What are the key properties of 1-(3-bromo-4-fluorophenyl)-3-N,3-N,3-trimethylbutane-2,3-diamine?
1-(3-bromo-4-fluorophenyl)-3-N,3-N,3-trimethylbutane-2,3-diamine has a molecular weight of 303.22 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-fluorophenyl)-3-N,3-N,3-trimethylbutane-2,3-diamine is sourced from PubChem (CID 79053276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).