1-(4-bromo-3-fluorophenyl)-N-ethyl-N-propan-2-ylethane-1,2-diamine

C13H20BrFN2 — CID 81436418

IUPAC1-(4-bromo-3-fluorophenyl)-N-ethyl-N-propan-2-ylethane-1,2-diamine
SMILESCCN(C(C)C)C(CN)c1ccc(Br)c(F)c1
InChIInChI=1S/C13H20BrFN2/c1-4-17(9(2)3)13(8-16)10-5-6-11(14)12(15)7-10/h5-7,9,13H,4,8,16H2,1-3H3
InChIKeyDRCSBKIQCFQQSI-UHFFFAOYSA-N
MW303.22 g/mol
LogP3.32
Rot. Bonds5

About 1-(4-bromo-3-fluorophenyl)-N-ethyl-N-propan-2-ylethane-1,2-diamine

1-(4-bromo-3-fluorophenyl)-N-ethyl-N-propan-2-ylethane-1,2-diamine (PubChem CID 81436418) has the molecular formula C13H20BrFN2 and a molecular weight of 303.22 g/mol. Its IUPAC name is 1-(4-bromo-3-fluorophenyl)-N-ethyl-N-propan-2-ylethane-1,2-diamine.

Molecular Properties

Compound Name1-(4-bromo-3-fluorophenyl)-N-ethyl-N-propan-2-ylethane-1,2-diamine
PubChem CID81436418
Molecular FormulaC13H20BrFN2
Molecular Weight303.22 g/mol
Exact Mass302.08
IUPAC Name1-(4-bromo-3-fluorophenyl)-N-ethyl-N-propan-2-ylethane-1,2-diamine
SMILESCCN(C(C)C)C(CN)c1ccc(Br)c(F)c1
InChIInChI=1S/C13H20BrFN2/c1-4-17(9(2)3)13(8-16)10-5-6-11(14)12(15)7-10/h5-7,9,13H,4,8,16H2,1-3H3
InChIKeyDRCSBKIQCFQQSI-UHFFFAOYSA-N
XLogP3.32
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.22
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-bromo-3-fluorophenyl)-N-ethyl-N-(2-ethylbutyl)ethane-1,2-diamine
CID 81436639
1-(3-bromo-4-fluorophenyl)-N-propan-2-yl-N-propylethane-1,2-diamine
CID 43269361
1-(4-bromo-3-fluorophenyl)-N-ethyl-N-(4-methylphenyl)ethane-1,2-diamine
CID 81432197
1-(3-bromophenyl)-N-ethyl-N-propan-2-ylethane-1,2-diamine
CID 43265571
1-bromo-4-[(2S)-butan-2-yl]-2-fluorobenzene
CID 153332149
1-(4-bromo-3-fluorophenyl)-N-ethyl-N-(thiophen-2-ylmethyl)ethane-1,2-diamine
CID 81436521
N-ethyl-N-propan-2-yl-1-[4-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 43265565
1-(3-chlorophenyl)-N-ethyl-N-propan-2-ylethane-1,2-diamine
CID 43265560
1-(3-bromo-4-chlorophenyl)-N-butan-2-yl-N-ethylethane-1,2-diamine
CID 83231027
1-(3-bromo-4-fluorophenyl)-N-butan-2-yl-N-butylethane-1,2-diamine
CID 63465037
1-(4-bromo-3-fluorophenyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylethane-1,2-diamine
CID 81436423
N-ethyl-1-(3-methoxyphenyl)-N-propan-2-ylethane-1,2-diamine
CID 43265559

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-fluorophenyl)-N-ethyl-N-propan-2-ylethane-1,2-diamine?
The IUPAC name of 1-(4-bromo-3-fluorophenyl)-N-ethyl-N-propan-2-ylethane-1,2-diamine (CID 81436418) is 1-(4-bromo-3-fluorophenyl)-N-ethyl-N-propan-2-ylethane-1,2-diamine.
What is the SMILES notation for 1-(4-bromo-3-fluorophenyl)-N-ethyl-N-propan-2-ylethane-1,2-diamine?
The canonical SMILES for 1-(4-bromo-3-fluorophenyl)-N-ethyl-N-propan-2-ylethane-1,2-diamine is CCN(C(C)C)C(CN)c1ccc(Br)c(F)c1.
What is the InChIKey of 1-(4-bromo-3-fluorophenyl)-N-ethyl-N-propan-2-ylethane-1,2-diamine?
The InChIKey is DRCSBKIQCFQQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrFN2/c1-4-17(9(2)3)13(8-16)10-5-6-11(14)12(15)7-10/h5-7,9,13H,4,8,16H2,1-3H3.
What are the key properties of 1-(4-bromo-3-fluorophenyl)-N-ethyl-N-propan-2-ylethane-1,2-diamine?
1-(4-bromo-3-fluorophenyl)-N-ethyl-N-propan-2-ylethane-1,2-diamine has a molecular weight of 303.22 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-fluorophenyl)-N-ethyl-N-propan-2-ylethane-1,2-diamine is sourced from PubChem (CID 81436418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).