4-[4-bromo-2-(trifluoromethyl)phenyl]-N-methylbut-3-yn-1-amine

C12H11BrF3N — CID 170465425

IUPAC4-[4-bromo-2-(trifluoromethyl)phenyl]-N-methylbut-3-yn-1-amine
SMILESCNCCC#Cc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C12H11BrF3N/c1-17-7-3-2-4-9-5-6-10(13)8-11(9)12(14,15)16/h5-6,8,17H,3,7H2,1H3
InChIKeyFWUMATCCAJOWBQ-UHFFFAOYSA-N
MW306.13 g/mol
LogP3.43
Rot. Bonds2

About 4-[4-bromo-2-(trifluoromethyl)phenyl]-N-methylbut-3-yn-1-amine

4-[4-bromo-2-(trifluoromethyl)phenyl]-N-methylbut-3-yn-1-amine (PubChem CID 170465425) has the molecular formula C12H11BrF3N and a molecular weight of 306.13 g/mol. Its IUPAC name is 4-[4-bromo-2-(trifluoromethyl)phenyl]-N-methylbut-3-yn-1-amine.

Molecular Properties

Compound Name4-[4-bromo-2-(trifluoromethyl)phenyl]-N-methylbut-3-yn-1-amine
PubChem CID170465425
Molecular FormulaC12H11BrF3N
Molecular Weight306.13 g/mol
Exact Mass305.00
IUPAC Name4-[4-bromo-2-(trifluoromethyl)phenyl]-N-methylbut-3-yn-1-amine
SMILESCNCCC#Cc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C12H11BrF3N/c1-17-7-3-2-4-9-5-6-10(13)8-11(9)12(14,15)16/h5-6,8,17H,3,7H2,1H3
InChIKeyFWUMATCCAJOWBQ-UHFFFAOYSA-N
XLogP3.43
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.13
LogP ≤ 53.43
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

4-[4-(methylamino)but-1-ynyl]-3-(trifluoromethyl)benzonitrile
CID 170465187
4-[4-(methylamino)but-1-ynyl]-3-(trifluoromethyl)benzaldehyde
CID 170465153
N-methyl-4-[4-methyl-3-(trifluoromethyl)phenyl]but-3-yn-1-amine
CID 170464790
9H-fluoren-9-ylmethyl N-[4-[4-bromo-2-(trifluoromethyl)phenyl]but-3-ynyl]carbamate
CID 170461870
5-[4-(methylamino)but-1-ynyl]-3-(trifluoromethyl)pyridin-2-amine
CID 170464899
4-[4-(methylamino)but-1-ynyl]benzene-1,3-diol
CID 170463882
5-[4-(methylamino)but-1-ynyl]-3-(trifluoromethyl)-1H-pyridin-2-one
CID 170464975
4-chloro-1-(4-chlorobut-1-ynyl)-2-(trifluoromethyl)benzene
CID 170468214
3-fluoro-4-[4-(methylamino)but-1-ynyl]benzaldehyde
CID 170464193
N-methyl-4-[4-(2,2,2-trifluoroethoxy)phenyl]but-3-yn-1-amine
CID 170465158
2-[4-(methylamino)but-1-ynyl]phenol
CID 170463739
4-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methylbut-3-yn-1-amine
CID 170464812

Frequently Asked Questions

What is the IUPAC name of 4-[4-bromo-2-(trifluoromethyl)phenyl]-N-methylbut-3-yn-1-amine?
The IUPAC name of 4-[4-bromo-2-(trifluoromethyl)phenyl]-N-methylbut-3-yn-1-amine (CID 170465425) is 4-[4-bromo-2-(trifluoromethyl)phenyl]-N-methylbut-3-yn-1-amine.
What is the SMILES notation for 4-[4-bromo-2-(trifluoromethyl)phenyl]-N-methylbut-3-yn-1-amine?
The canonical SMILES for 4-[4-bromo-2-(trifluoromethyl)phenyl]-N-methylbut-3-yn-1-amine is CNCCC#Cc1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of 4-[4-bromo-2-(trifluoromethyl)phenyl]-N-methylbut-3-yn-1-amine?
The InChIKey is FWUMATCCAJOWBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF3N/c1-17-7-3-2-4-9-5-6-10(13)8-11(9)12(14,15)16/h5-6,8,17H,3,7H2,1H3.
What are the key properties of 4-[4-bromo-2-(trifluoromethyl)phenyl]-N-methylbut-3-yn-1-amine?
4-[4-bromo-2-(trifluoromethyl)phenyl]-N-methylbut-3-yn-1-amine has a molecular weight of 306.13 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-bromo-2-(trifluoromethyl)phenyl]-N-methylbut-3-yn-1-amine is sourced from PubChem (CID 170465425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).