4-[2-(difluoromethoxy)-6-fluorophenyl]-N-methylbut-3-yn-1-amine

C12H12F3NO — CID 170464868

IUPAC4-[2-(difluoromethoxy)-6-fluorophenyl]-N-methylbut-3-yn-1-amine
SMILESCNCCC#Cc1c(F)cccc1OC(F)F
InChIInChI=1S/C12H12F3NO/c1-16-8-3-2-5-9-10(13)6-4-7-11(9)17-12(14)15/h4,6-7,12,16H,3,8H2,1H3
InChIKeyMVAHTFMXOMUGRS-UHFFFAOYSA-N
MW243.23 g/mol
LogP2.39
Rot. Bonds4

About 4-[2-(difluoromethoxy)-6-fluorophenyl]-N-methylbut-3-yn-1-amine

4-[2-(difluoromethoxy)-6-fluorophenyl]-N-methylbut-3-yn-1-amine (PubChem CID 170464868) has the molecular formula C12H12F3NO and a molecular weight of 243.23 g/mol. Its IUPAC name is 4-[2-(difluoromethoxy)-6-fluorophenyl]-N-methylbut-3-yn-1-amine.

Molecular Properties

Compound Name4-[2-(difluoromethoxy)-6-fluorophenyl]-N-methylbut-3-yn-1-amine
PubChem CID170464868
Molecular FormulaC12H12F3NO
Molecular Weight243.23 g/mol
Exact Mass243.09
IUPAC Name4-[2-(difluoromethoxy)-6-fluorophenyl]-N-methylbut-3-yn-1-amine
SMILESCNCCC#Cc1c(F)cccc1OC(F)F
InChIInChI=1S/C12H12F3NO/c1-16-8-3-2-5-9-10(13)6-4-7-11(9)17-12(14)15/h4,6-7,12,16H,3,8H2,1H3
InChIKeyMVAHTFMXOMUGRS-UHFFFAOYSA-N
XLogP2.39
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.23
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(difluoromethoxy)-6-fluorophenyl]but-3-ynamide
CID 170473611
2-(difluoromethoxy)-6-fluorobenzonitrile
CID 23448361
4-(2-chloro-3-fluorophenyl)-N-methylbut-3-yn-1-amine
CID 170463861
2-fluoro-6-[4-(methylamino)but-1-ynyl]aniline
CID 170463998
2-fluoro-6-[4-(methylamino)but-1-ynyl]benzaldehyde
CID 170464205
4-(2-methoxyphenyl)-N-methylbut-3-yn-1-amine
CID 170463916
3-(2-fluoro-6-methoxyphenyl)prop-2-yne-1-thiol
CID 169486419
5-(2,6-difluorophenyl)pent-4-yn-1-amine
CID 106220097
1-[2-chloro-6-(difluoromethoxy)phenyl]-N-methylmethanamine
CID 78957726
methyl 2-(difluoromethoxy)-6-fluorobenzoate
CID 59487507
2-(4-chlorobut-1-ynyl)-3-fluorophenol
CID 170467393
N-methyl-4-[4-(2,2,2-trifluoroethoxy)phenyl]but-3-yn-1-amine
CID 170465158

Frequently Asked Questions

What is the IUPAC name of 4-[2-(difluoromethoxy)-6-fluorophenyl]-N-methylbut-3-yn-1-amine?
The IUPAC name of 4-[2-(difluoromethoxy)-6-fluorophenyl]-N-methylbut-3-yn-1-amine (CID 170464868) is 4-[2-(difluoromethoxy)-6-fluorophenyl]-N-methylbut-3-yn-1-amine.
What is the SMILES notation for 4-[2-(difluoromethoxy)-6-fluorophenyl]-N-methylbut-3-yn-1-amine?
The canonical SMILES for 4-[2-(difluoromethoxy)-6-fluorophenyl]-N-methylbut-3-yn-1-amine is CNCCC#Cc1c(F)cccc1OC(F)F.
What is the InChIKey of 4-[2-(difluoromethoxy)-6-fluorophenyl]-N-methylbut-3-yn-1-amine?
The InChIKey is MVAHTFMXOMUGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO/c1-16-8-3-2-5-9-10(13)6-4-7-11(9)17-12(14)15/h4,6-7,12,16H,3,8H2,1H3.
What are the key properties of 4-[2-(difluoromethoxy)-6-fluorophenyl]-N-methylbut-3-yn-1-amine?
4-[2-(difluoromethoxy)-6-fluorophenyl]-N-methylbut-3-yn-1-amine has a molecular weight of 243.23 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(difluoromethoxy)-6-fluorophenyl]-N-methylbut-3-yn-1-amine is sourced from PubChem (CID 170464868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).