4-[5-bromo-2-(difluoromethoxy)phenyl]but-3-en-1-amine

C11H12BrF2NO — CID 76997310

IUPAC4-[5-bromo-2-(difluoromethoxy)phenyl]but-3-en-1-amine
SMILESNCCC=Cc1cc(Br)ccc1OC(F)F
InChIInChI=1S/C11H12BrF2NO/c12-9-4-5-10(16-11(13)14)8(7-9)3-1-2-6-15/h1,3-5,7,11H,2,6,15H2
InChIKeyVUOFKXRYUKKKJD-UHFFFAOYSA-N
MW292.12 g/mol
LogP3.41
Rot. Bonds5

About 4-[5-bromo-2-(difluoromethoxy)phenyl]but-3-en-1-amine

4-[5-bromo-2-(difluoromethoxy)phenyl]but-3-en-1-amine (PubChem CID 76997310) has the molecular formula C11H12BrF2NO and a molecular weight of 292.12 g/mol. Its IUPAC name is 4-[5-bromo-2-(difluoromethoxy)phenyl]but-3-en-1-amine.

Molecular Properties

Compound Name4-[5-bromo-2-(difluoromethoxy)phenyl]but-3-en-1-amine
PubChem CID76997310
Molecular FormulaC11H12BrF2NO
Molecular Weight292.12 g/mol
Exact Mass291.01
IUPAC Name4-[5-bromo-2-(difluoromethoxy)phenyl]but-3-en-1-amine
SMILESNCCC=Cc1cc(Br)ccc1OC(F)F
InChIInChI=1S/C11H12BrF2NO/c12-9-4-5-10(16-11(13)14)8(7-9)3-1-2-6-15/h1,3-5,7,11H,2,6,15H2
InChIKeyVUOFKXRYUKKKJD-UHFFFAOYSA-N
XLogP3.41
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.12
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(E)-4-(5-bromo-2-methoxyphenyl)but-3-en-1-amine
CID 63969477
3-[5-bromo-2-(difluoromethoxy)phenyl]-N-propylprop-2-en-1-amine
CID 79348135
4-[4-bromo-2-(trifluoromethoxy)phenyl]but-3-en-1-amine
CID 170488022
2-[[5-bromo-2-(difluoromethoxy)phenyl]methylidene]butan-1-amine
CID 79321875
4-[4-(difluoromethoxy)-3-methoxyphenyl]but-3-en-1-amine
CID 76996810
(E)-4-[3-(difluoromethoxy)-4-methoxyphenyl]but-3-en-1-amine
CID 63970735
2-[[5-bromo-2-(difluoromethoxy)phenyl]methylideneamino]guanidine
CID 76872439
4-amino-N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]butanamide
CID 119313649
2-(4-aminobut-1-enyl)-5-bromobenzoic acid
CID 170487997
4-bromo-2-chloro-1-(difluoromethoxy)benzene
CID 46311538
4-[4-(difluoromethoxy)-3,5-dimethylphenyl]but-3-en-1-amine
CID 76997188
4-bromo-1-(difluoromethoxy)-2-[(Z)-3-methyl-2-nitrobut-1-enyl]benzene
CID 115347694

Frequently Asked Questions

What is the IUPAC name of 4-[5-bromo-2-(difluoromethoxy)phenyl]but-3-en-1-amine?
The IUPAC name of 4-[5-bromo-2-(difluoromethoxy)phenyl]but-3-en-1-amine (CID 76997310) is 4-[5-bromo-2-(difluoromethoxy)phenyl]but-3-en-1-amine.
What is the SMILES notation for 4-[5-bromo-2-(difluoromethoxy)phenyl]but-3-en-1-amine?
The canonical SMILES for 4-[5-bromo-2-(difluoromethoxy)phenyl]but-3-en-1-amine is NCCC=Cc1cc(Br)ccc1OC(F)F.
What is the InChIKey of 4-[5-bromo-2-(difluoromethoxy)phenyl]but-3-en-1-amine?
The InChIKey is VUOFKXRYUKKKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrF2NO/c12-9-4-5-10(16-11(13)14)8(7-9)3-1-2-6-15/h1,3-5,7,11H,2,6,15H2.
What are the key properties of 4-[5-bromo-2-(difluoromethoxy)phenyl]but-3-en-1-amine?
4-[5-bromo-2-(difluoromethoxy)phenyl]but-3-en-1-amine has a molecular weight of 292.12 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-bromo-2-(difluoromethoxy)phenyl]but-3-en-1-amine is sourced from PubChem (CID 76997310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).