1-N-benzyl-4-bromo-1-N-cyclopropyl-5-fluorobenzene-1,2-diamine

C16H16BrFN2 — CID 66112076

IUPAC1-N-benzyl-4-bromo-1-N-cyclopropyl-5-fluorobenzene-1,2-diamine
SMILESNc1cc(Br)c(F)cc1N(Cc1ccccc1)C1CC1
InChIInChI=1S/C16H16BrFN2/c17-13-8-15(19)16(9-14(13)18)20(12-6-7-12)10-11-4-2-1-3-5-11/h1-5,8-9,12H,6-7,10,19H2
InChIKeyWLYFCSGJPCQFMW-UHFFFAOYSA-N
MW335.22 g/mol
LogP4.34
Rot. Bonds4

About 1-N-benzyl-4-bromo-1-N-cyclopropyl-5-fluorobenzene-1,2-diamine

1-N-benzyl-4-bromo-1-N-cyclopropyl-5-fluorobenzene-1,2-diamine (PubChem CID 66112076) has the molecular formula C16H16BrFN2 and a molecular weight of 335.22 g/mol. Its IUPAC name is 1-N-benzyl-4-bromo-1-N-cyclopropyl-5-fluorobenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-benzyl-4-bromo-1-N-cyclopropyl-5-fluorobenzene-1,2-diamine
PubChem CID66112076
Molecular FormulaC16H16BrFN2
Molecular Weight335.22 g/mol
Exact Mass334.05
IUPAC Name1-N-benzyl-4-bromo-1-N-cyclopropyl-5-fluorobenzene-1,2-diamine
SMILESNc1cc(Br)c(F)cc1N(Cc1ccccc1)C1CC1
InChIInChI=1S/C16H16BrFN2/c17-13-8-15(19)16(9-14(13)18)20(12-6-7-12)10-11-4-2-1-3-5-11/h1-5,8-9,12H,6-7,10,19H2
InChIKeyWLYFCSGJPCQFMW-UHFFFAOYSA-N
XLogP4.34
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.22
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

US10233152, Example 33
CID 129279721
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1-[(3-Bromo-4-fluorophenyl)methyl]-4-phenylpiperazine
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1-(2-Bromobenzyl)-4-(4-fluorophenyl)piperazine
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4-bromo-N-[1-(2-fluorophenyl)but-3-enyl]aniline
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1-(4-Bromophenyl)-4-[3-(4-fluorophenyl)prop-2-ynyl]piperazine
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N-benzyl-4-bromo-2-fluoro-N-methylaniline
CID 130055990
4-bromo-N-[(E)-3-(2-fluorophenyl)prop-2-enyl]aniline
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1-(3-Bromobenzyl)-4-(2-fluorophenyl)piperazine
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1-(4-Bromobenzyl)-4-(4-fluorophenyl)piperazine
CID 763667

Frequently Asked Questions

What is the IUPAC name of 1-N-benzyl-4-bromo-1-N-cyclopropyl-5-fluorobenzene-1,2-diamine?
The IUPAC name of 1-N-benzyl-4-bromo-1-N-cyclopropyl-5-fluorobenzene-1,2-diamine (CID 66112076) is 1-N-benzyl-4-bromo-1-N-cyclopropyl-5-fluorobenzene-1,2-diamine.
What is the SMILES notation for 1-N-benzyl-4-bromo-1-N-cyclopropyl-5-fluorobenzene-1,2-diamine?
The canonical SMILES for 1-N-benzyl-4-bromo-1-N-cyclopropyl-5-fluorobenzene-1,2-diamine is Nc1cc(Br)c(F)cc1N(Cc1ccccc1)C1CC1.
What is the InChIKey of 1-N-benzyl-4-bromo-1-N-cyclopropyl-5-fluorobenzene-1,2-diamine?
The InChIKey is WLYFCSGJPCQFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrFN2/c17-13-8-15(19)16(9-14(13)18)20(12-6-7-12)10-11-4-2-1-3-5-11/h1-5,8-9,12H,6-7,10,19H2.
What are the key properties of 1-N-benzyl-4-bromo-1-N-cyclopropyl-5-fluorobenzene-1,2-diamine?
1-N-benzyl-4-bromo-1-N-cyclopropyl-5-fluorobenzene-1,2-diamine has a molecular weight of 335.22 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-benzyl-4-bromo-1-N-cyclopropyl-5-fluorobenzene-1,2-diamine is sourced from PubChem (CID 66112076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).