2-[[5-bromo-2-(difluoromethoxy)phenyl]methylidene]butan-1-amine

C12H14BrF2NO — CID 79321875

IUPAC2-[[5-bromo-2-(difluoromethoxy)phenyl]methylidene]butan-1-amine
SMILESCCC(=Cc1cc(Br)ccc1OC(F)F)CN
InChIInChI=1S/C12H14BrF2NO/c1-2-8(7-16)5-9-6-10(13)3-4-11(9)17-12(14)15/h3-6,12H,2,7,16H2,1H3
InChIKeyUXSNQPWSWIUWMV-UHFFFAOYSA-N
MW306.15 g/mol
LogP3.80
Rot. Bonds5

About 2-[[5-bromo-2-(difluoromethoxy)phenyl]methylidene]butan-1-amine

2-[[5-bromo-2-(difluoromethoxy)phenyl]methylidene]butan-1-amine (PubChem CID 79321875) has the molecular formula C12H14BrF2NO and a molecular weight of 306.15 g/mol. Its IUPAC name is 2-[[5-bromo-2-(difluoromethoxy)phenyl]methylidene]butan-1-amine.

Molecular Properties

Compound Name2-[[5-bromo-2-(difluoromethoxy)phenyl]methylidene]butan-1-amine
PubChem CID79321875
Molecular FormulaC12H14BrF2NO
Molecular Weight306.15 g/mol
Exact Mass305.02
IUPAC Name2-[[5-bromo-2-(difluoromethoxy)phenyl]methylidene]butan-1-amine
SMILESCCC(=Cc1cc(Br)ccc1OC(F)F)CN
InChIInChI=1S/C12H14BrF2NO/c1-2-8(7-16)5-9-6-10(13)3-4-11(9)17-12(14)15/h3-6,12H,2,7,16H2,1H3
InChIKeyUXSNQPWSWIUWMV-UHFFFAOYSA-N
XLogP3.80
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.15
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-(bromomethyl)but-1-enyl]-4-chloro-1-(difluoromethoxy)benzene
CID 79322341
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methylidene]butan-1-amine
CID 79322998
4-[5-bromo-2-(difluoromethoxy)phenyl]but-3-en-1-amine
CID 76997310
4-bromo-1-(difluoromethoxy)-2-[(Z)-3-methyl-2-nitrobut-1-enyl]benzene
CID 115347694
2-[[5-bromo-2-(difluoromethoxy)phenyl]methylideneamino]guanidine
CID 76872439
3-[5-chloro-2-(difluoromethoxy)phenyl]-2-methylprop-2-en-1-amine
CID 79328704
1-[2-(chloromethyl)but-1-enyl]-2-(difluoromethoxy)benzene
CID 79334225
3-[5-bromo-2-(difluoromethoxy)phenyl]-N-propylprop-2-en-1-amine
CID 79348135
2-[(5-bromo-2-propoxyphenyl)methylidene]-N-tert-butylbutan-1-amine
CID 79329522
3-[5-bromo-2-(difluoromethoxy)phenyl]-2-pyridin-2-ylprop-2-enenitrile
CID 4238044
2-[(5-bromo-2-propoxyphenyl)methylidene]-N-(2-methoxyethyl)butan-1-amine
CID 79341715
5-bromo-2-(difluoromethoxy)-N-methylbenzamide
CID 59703438

Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-2-(difluoromethoxy)phenyl]methylidene]butan-1-amine?
The IUPAC name of 2-[[5-bromo-2-(difluoromethoxy)phenyl]methylidene]butan-1-amine (CID 79321875) is 2-[[5-bromo-2-(difluoromethoxy)phenyl]methylidene]butan-1-amine.
What is the SMILES notation for 2-[[5-bromo-2-(difluoromethoxy)phenyl]methylidene]butan-1-amine?
The canonical SMILES for 2-[[5-bromo-2-(difluoromethoxy)phenyl]methylidene]butan-1-amine is CCC(=Cc1cc(Br)ccc1OC(F)F)CN.
What is the InChIKey of 2-[[5-bromo-2-(difluoromethoxy)phenyl]methylidene]butan-1-amine?
The InChIKey is UXSNQPWSWIUWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF2NO/c1-2-8(7-16)5-9-6-10(13)3-4-11(9)17-12(14)15/h3-6,12H,2,7,16H2,1H3.
What are the key properties of 2-[[5-bromo-2-(difluoromethoxy)phenyl]methylidene]butan-1-amine?
2-[[5-bromo-2-(difluoromethoxy)phenyl]methylidene]butan-1-amine has a molecular weight of 306.15 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-bromo-2-(difluoromethoxy)phenyl]methylidene]butan-1-amine is sourced from PubChem (CID 79321875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).