4-(2-bromo-5-fluorophenyl)-1-N,1-N-diethylbutane-1,3-diamine

C14H22BrFN2 — CID 79087890

IUPAC4-(2-bromo-5-fluorophenyl)-1-N,1-N-diethylbutane-1,3-diamine
SMILESCCN(CC)CCC(N)Cc1cc(F)ccc1Br
InChIInChI=1S/C14H22BrFN2/c1-3-18(4-2)8-7-13(17)10-11-9-12(16)5-6-14(11)15/h5-6,9,13H,3-4,7-8,10,17H2,1-2H3
InChIKeyVBZKRVHNETUYEQ-UHFFFAOYSA-N
MW317.25 g/mol
LogP3.19
Rot. Bonds7

About 4-(2-bromo-5-fluorophenyl)-1-N,1-N-diethylbutane-1,3-diamine

4-(2-bromo-5-fluorophenyl)-1-N,1-N-diethylbutane-1,3-diamine (PubChem CID 79087890) has the molecular formula C14H22BrFN2 and a molecular weight of 317.25 g/mol. Its IUPAC name is 4-(2-bromo-5-fluorophenyl)-1-N,1-N-diethylbutane-1,3-diamine.

Molecular Properties

Compound Name4-(2-bromo-5-fluorophenyl)-1-N,1-N-diethylbutane-1,3-diamine
PubChem CID79087890
Molecular FormulaC14H22BrFN2
Molecular Weight317.25 g/mol
Exact Mass316.10
IUPAC Name4-(2-bromo-5-fluorophenyl)-1-N,1-N-diethylbutane-1,3-diamine
SMILESCCN(CC)CCC(N)Cc1cc(F)ccc1Br
InChIInChI=1S/C14H22BrFN2/c1-3-18(4-2)8-7-13(17)10-11-9-12(16)5-6-14(11)15/h5-6,9,13H,3-4,7-8,10,17H2,1-2H3
InChIKeyVBZKRVHNETUYEQ-UHFFFAOYSA-N
XLogP3.19
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.25
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-bromo-5-fluorophenyl)pentan-2-amine
CID 62601078
1-(2-bromo-5-fluorophenyl)-5-methylhexan-2-amine
CID 62604665
(2S)-1-(2-bromo-5-fluorophenyl)propan-2-amine
CID 71270516
1-(2-bromo-5-fluorophenyl)-4-(2-methoxyethoxy)butan-2-amine
CID 102928014
3-[(2-bromo-5-fluorophenyl)methyl]-4-methylpentan-2-amine
CID 62915813
1-N,1-N-diethyl-4-(2-methoxyphenyl)butane-1,3-diamine
CID 79087707
1-(2-bromo-5-fluorophenyl)-3-tert-butylsulfanylpropan-2-amine
CID 65132660
1-(2-bromo-5-fluorophenyl)-3-(2,3-difluorophenyl)propan-2-amine
CID 115843743
1-[2-[2-(diethylamino)ethoxy]-5-fluorophenyl]butan-2-amine
CID 107701612
1-(2-bromo-5-fluorophenyl)-3-methoxypentan-2-amine
CID 116715046
2-(2-bromo-5-fluorophenyl)-1-(1-methoxycyclohexyl)ethanamine
CID 116762549
4-[1-amino-2-(2-bromo-5-fluorophenyl)ethyl]-N,N-dimethylaniline
CID 105136786

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-5-fluorophenyl)-1-N,1-N-diethylbutane-1,3-diamine?
The IUPAC name of 4-(2-bromo-5-fluorophenyl)-1-N,1-N-diethylbutane-1,3-diamine (CID 79087890) is 4-(2-bromo-5-fluorophenyl)-1-N,1-N-diethylbutane-1,3-diamine.
What is the SMILES notation for 4-(2-bromo-5-fluorophenyl)-1-N,1-N-diethylbutane-1,3-diamine?
The canonical SMILES for 4-(2-bromo-5-fluorophenyl)-1-N,1-N-diethylbutane-1,3-diamine is CCN(CC)CCC(N)Cc1cc(F)ccc1Br.
What is the InChIKey of 4-(2-bromo-5-fluorophenyl)-1-N,1-N-diethylbutane-1,3-diamine?
The InChIKey is VBZKRVHNETUYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrFN2/c1-3-18(4-2)8-7-13(17)10-11-9-12(16)5-6-14(11)15/h5-6,9,13H,3-4,7-8,10,17H2,1-2H3.
What are the key properties of 4-(2-bromo-5-fluorophenyl)-1-N,1-N-diethylbutane-1,3-diamine?
4-(2-bromo-5-fluorophenyl)-1-N,1-N-diethylbutane-1,3-diamine has a molecular weight of 317.25 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-5-fluorophenyl)-1-N,1-N-diethylbutane-1,3-diamine is sourced from PubChem (CID 79087890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).