N-(3-bromo-4-fluorophenyl)-1-(oxan-4-yl)ethane-1,2-diamine

C13H18BrFN2O — CID 104776290

IUPACN-(3-bromo-4-fluorophenyl)-1-(oxan-4-yl)ethane-1,2-diamine
SMILESNCC(Nc1ccc(F)c(Br)c1)C1CCOCC1
InChIInChI=1S/C13H18BrFN2O/c14-11-7-10(1-2-12(11)15)17-13(8-16)9-3-5-18-6-4-9/h1-2,7,9,13,17H,3-6,8,16H2
InChIKeyUIVPLCAWGGWWCJ-UHFFFAOYSA-N
MW317.20 g/mol
LogP2.75
Rot. Bonds4

About N-(3-bromo-4-fluorophenyl)-1-(oxan-4-yl)ethane-1,2-diamine

N-(3-bromo-4-fluorophenyl)-1-(oxan-4-yl)ethane-1,2-diamine (PubChem CID 104776290) has the molecular formula C13H18BrFN2O and a molecular weight of 317.20 g/mol. Its IUPAC name is N-(3-bromo-4-fluorophenyl)-1-(oxan-4-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-(3-bromo-4-fluorophenyl)-1-(oxan-4-yl)ethane-1,2-diamine
PubChem CID104776290
Molecular FormulaC13H18BrFN2O
Molecular Weight317.20 g/mol
Exact Mass316.06
IUPAC NameN-(3-bromo-4-fluorophenyl)-1-(oxan-4-yl)ethane-1,2-diamine
SMILESNCC(Nc1ccc(F)c(Br)c1)C1CCOCC1
InChIInChI=1S/C13H18BrFN2O/c14-11-7-10(1-2-12(11)15)17-13(8-16)9-3-5-18-6-4-9/h1-2,7,9,13,17H,3-6,8,16H2
InChIKeyUIVPLCAWGGWWCJ-UHFFFAOYSA-N
XLogP2.75
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.20
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-chlorophenyl)-1-(oxan-4-yl)ethane-1,2-diamine
CID 65382991
N-(3-bromo-4-fluorophenyl)-1-(oxolan-2-yl)ethane-1,2-diamine
CID 104776377
N-(3-methylphenyl)-1-(oxan-4-yl)ethane-1,2-diamine
CID 65378828
[2-(3-bromo-4-fluorophenyl)-1-(oxan-4-yl)ethyl]hydrazine
CID 105229545
1-cyclopentyl-N-(4-fluoro-3-methoxyphenyl)ethane-1,2-diamine
CID 114839107
3-bromo-N-[di(cyclobutyl)methyl]-4-fluoroaniline
CID 112743249
2-N-(3-bromo-4-fluorophenyl)-3-methylbutane-1,2-diamine
CID 104776446
3-bromo-4-fluoro-N-pentan-3-ylaniline
CID 104776153
N-(3-bromo-4-fluorophenyl)-1-(5-chloro-2-fluorophenyl)ethane-1,2-diamine
CID 114843404
N-(3-bromo-4-fluorophenyl)oxane-4-carboxamide
CID 115661522
N-(3-bromo-4-fluorophenyl)-1-(2-cyclopropylphenyl)ethane-1,2-diamine
CID 104776277
3-bromo-N-(1-cyclohexylethyl)-4-fluoroaniline
CID 113451928

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-fluorophenyl)-1-(oxan-4-yl)ethane-1,2-diamine?
The IUPAC name of N-(3-bromo-4-fluorophenyl)-1-(oxan-4-yl)ethane-1,2-diamine (CID 104776290) is N-(3-bromo-4-fluorophenyl)-1-(oxan-4-yl)ethane-1,2-diamine.
What is the SMILES notation for N-(3-bromo-4-fluorophenyl)-1-(oxan-4-yl)ethane-1,2-diamine?
The canonical SMILES for N-(3-bromo-4-fluorophenyl)-1-(oxan-4-yl)ethane-1,2-diamine is NCC(Nc1ccc(F)c(Br)c1)C1CCOCC1.
What is the InChIKey of N-(3-bromo-4-fluorophenyl)-1-(oxan-4-yl)ethane-1,2-diamine?
The InChIKey is UIVPLCAWGGWWCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN2O/c14-11-7-10(1-2-12(11)15)17-13(8-16)9-3-5-18-6-4-9/h1-2,7,9,13,17H,3-6,8,16H2.
What are the key properties of N-(3-bromo-4-fluorophenyl)-1-(oxan-4-yl)ethane-1,2-diamine?
N-(3-bromo-4-fluorophenyl)-1-(oxan-4-yl)ethane-1,2-diamine has a molecular weight of 317.20 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-4-fluorophenyl)-1-(oxan-4-yl)ethane-1,2-diamine is sourced from PubChem (CID 104776290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).