4-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methylbut-3-yn-1-amine

C12H11F4N — CID 170464812

IUPAC4-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methylbut-3-yn-1-amine
SMILESCNCCC#Cc1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H11F4N/c1-17-5-3-2-4-9-6-10(12(14,15)16)8-11(13)7-9/h6-8,17H,3,5H2,1H3
InChIKeyMXIMTLHRLOFINQ-UHFFFAOYSA-N
MW245.22 g/mol
LogP2.81
Rot. Bonds2

About 4-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methylbut-3-yn-1-amine

4-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methylbut-3-yn-1-amine (PubChem CID 170464812) has the molecular formula C12H11F4N and a molecular weight of 245.22 g/mol. Its IUPAC name is 4-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methylbut-3-yn-1-amine.

Molecular Properties

Compound Name4-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methylbut-3-yn-1-amine
PubChem CID170464812
Molecular FormulaC12H11F4N
Molecular Weight245.22 g/mol
Exact Mass245.08
IUPAC Name4-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methylbut-3-yn-1-amine
SMILESCNCCC#Cc1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H11F4N/c1-17-5-3-2-4-9-6-10(12(14,15)16)8-11(13)7-9/h6-8,17H,3,5H2,1H3
InChIKeyMXIMTLHRLOFINQ-UHFFFAOYSA-N
XLogP2.81
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.22
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

3-[4-(methylamino)but-1-ynyl]-5-(trifluoromethyl)benzonitrile
CID 170465189
3-fluoro-5-[4-(methylamino)but-1-ynyl]benzoic acid
CID 170464556
3-[3-fluoro-5-(trifluoromethyl)phenyl]prop-2-yne-1-thiol
CID 169487054
4-(2,6-difluoro-4-pyridinyl)-N-methylbut-3-yn-1-amine
CID 170465388
N-methyl-4-[4-(2,2,2-trifluoroethoxy)phenyl]but-3-yn-1-amine
CID 170465158
2,6-difluoro-4-[4-(methylamino)but-1-ynyl]benzoic acid
CID 170464861
5-[4-(methylamino)but-1-ynyl]-3-(trifluoromethyl)pyridin-2-amine
CID 170464899
5-[4-(methylamino)but-1-ynyl]-3-(trifluoromethyl)-1H-pyridin-2-one
CID 170464975
4-[4-(methylamino)but-1-ynyl]phenol
CID 170463741
2-chloro-4-fluoro-6-[4-(methylamino)but-1-ynyl]phenol
CID 170464238
4-[4-(methylamino)but-1-ynyl]-3-(trifluoromethyl)benzonitrile
CID 170465187
4-(3-bromo-5-chlorophenyl)-N-methylbut-3-yn-1-amine
CID 170465367

Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methylbut-3-yn-1-amine?
The IUPAC name of 4-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methylbut-3-yn-1-amine (CID 170464812) is 4-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methylbut-3-yn-1-amine.
What is the SMILES notation for 4-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methylbut-3-yn-1-amine?
The canonical SMILES for 4-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methylbut-3-yn-1-amine is CNCCC#Cc1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of 4-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methylbut-3-yn-1-amine?
The InChIKey is MXIMTLHRLOFINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F4N/c1-17-5-3-2-4-9-6-10(12(14,15)16)8-11(13)7-9/h6-8,17H,3,5H2,1H3.
What are the key properties of 4-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methylbut-3-yn-1-amine?
4-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methylbut-3-yn-1-amine has a molecular weight of 245.22 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methylbut-3-yn-1-amine is sourced from PubChem (CID 170464812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).