N-(2-bromoprop-2-enyl)-4-(2-fluorophenyl)butan-2-amine

C13H17BrFN — CID 115717239

IUPACN-(2-bromoprop-2-enyl)-4-(2-fluorophenyl)butan-2-amine
SMILESC=C(Br)CNC(C)CCc1ccccc1F
InChIInChI=1S/C13H17BrFN/c1-10(14)9-16-11(2)7-8-12-5-3-4-6-13(12)15/h3-6,11,16H,1,7-9H2,2H3
InChIKeyCMJPHTVCSQKPGH-UHFFFAOYSA-N
MW286.19 g/mol
LogP3.64
Rot. Bonds6

About N-(2-bromoprop-2-enyl)-4-(2-fluorophenyl)butan-2-amine

N-(2-bromoprop-2-enyl)-4-(2-fluorophenyl)butan-2-amine (PubChem CID 115717239) has the molecular formula C13H17BrFN and a molecular weight of 286.19 g/mol. Its IUPAC name is N-(2-bromoprop-2-enyl)-4-(2-fluorophenyl)butan-2-amine.

Molecular Properties

Compound NameN-(2-bromoprop-2-enyl)-4-(2-fluorophenyl)butan-2-amine
PubChem CID115717239
Molecular FormulaC13H17BrFN
Molecular Weight286.19 g/mol
Exact Mass285.05
IUPAC NameN-(2-bromoprop-2-enyl)-4-(2-fluorophenyl)butan-2-amine
SMILESC=C(Br)CNC(C)CCc1ccccc1F
InChIInChI=1S/C13H17BrFN/c1-10(14)9-16-11(2)7-8-12-5-3-4-6-13(12)15/h3-6,11,16H,1,7-9H2,2H3
InChIKeyCMJPHTVCSQKPGH-UHFFFAOYSA-N
XLogP3.64
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.19
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromoprop-2-enyl)-4-(2-fluorophenyl)butan-2-amine?
The IUPAC name of N-(2-bromoprop-2-enyl)-4-(2-fluorophenyl)butan-2-amine (CID 115717239) is N-(2-bromoprop-2-enyl)-4-(2-fluorophenyl)butan-2-amine.
What is the SMILES notation for N-(2-bromoprop-2-enyl)-4-(2-fluorophenyl)butan-2-amine?
The canonical SMILES for N-(2-bromoprop-2-enyl)-4-(2-fluorophenyl)butan-2-amine is C=C(Br)CNC(C)CCc1ccccc1F.
What is the InChIKey of N-(2-bromoprop-2-enyl)-4-(2-fluorophenyl)butan-2-amine?
The InChIKey is CMJPHTVCSQKPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFN/c1-10(14)9-16-11(2)7-8-12-5-3-4-6-13(12)15/h3-6,11,16H,1,7-9H2,2H3.
What are the key properties of N-(2-bromoprop-2-enyl)-4-(2-fluorophenyl)butan-2-amine?
N-(2-bromoprop-2-enyl)-4-(2-fluorophenyl)butan-2-amine has a molecular weight of 286.19 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoprop-2-enyl)-4-(2-fluorophenyl)butan-2-amine is sourced from PubChem (CID 115717239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).