1-[2-bromo-5-(trifluoromethyl)phenyl]-N-propylhex-4-yn-1-amine

C16H19BrF3N — CID 105037197

IUPAC1-[2-bromo-5-(trifluoromethyl)phenyl]-N-propylhex-4-yn-1-amine
SMILESCC#CCCC(NCCC)c1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C16H19BrF3N/c1-3-5-6-7-15(21-10-4-2)13-11-12(16(18,19)20)8-9-14(13)17/h8-9,11,15,21H,4,6-7,10H2,1-2H3
InChIKeyZXMWMEYPQLSDST-UHFFFAOYSA-N
MW362.23 g/mol
LogP5.31
Rot. Bonds6

About 1-[2-bromo-5-(trifluoromethyl)phenyl]-N-propylhex-4-yn-1-amine

1-[2-bromo-5-(trifluoromethyl)phenyl]-N-propylhex-4-yn-1-amine (PubChem CID 105037197) has the molecular formula C16H19BrF3N and a molecular weight of 362.23 g/mol. Its IUPAC name is 1-[2-bromo-5-(trifluoromethyl)phenyl]-N-propylhex-4-yn-1-amine.

Molecular Properties

Compound Name1-[2-bromo-5-(trifluoromethyl)phenyl]-N-propylhex-4-yn-1-amine
PubChem CID105037197
Molecular FormulaC16H19BrF3N
Molecular Weight362.23 g/mol
Exact Mass361.07
IUPAC Name1-[2-bromo-5-(trifluoromethyl)phenyl]-N-propylhex-4-yn-1-amine
SMILESCC#CCCC(NCCC)c1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C16H19BrF3N/c1-3-5-6-7-15(21-10-4-2)13-11-12(16(18,19)20)8-9-14(13)17/h8-9,11,15,21H,4,6-7,10H2,1-2H3
InChIKeyZXMWMEYPQLSDST-UHFFFAOYSA-N
XLogP5.31
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.23
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[2-bromo-5-(trifluoromethyl)phenyl]-N-ethylhex-4-yn-1-amine
CID 105037112
1-[2-bromo-5-(trifluoromethyl)phenyl]-N-propylpropan-1-amine
CID 114979431
1-[2-bromo-5-(trifluoromethyl)phenyl]-N-ethylpent-3-yn-1-amine
CID 115819252
N-[1-[2-bromo-5-(trifluoromethyl)phenyl]-2-cyclopropylethyl]propan-1-amine
CID 104986363
N-propyl-1-[5-(trifluoromethyl)-2-pyridinyl]hex-4-yn-1-amine
CID 105181551
1-(2,5-dibromophenyl)-N-ethylhex-4-yn-1-amine
CID 105037425
1-[2-bromo-5-(trifluoromethyl)phenyl]-N-methylpentan-1-amine
CID 115832928
1-(2,5-dibromophenyl)-5,5,5-trifluoro-N-propylpentan-1-amine
CID 105024009
1-(4-tert-butylphenyl)-N-propylhex-4-yn-1-amine
CID 105037317
1-(2-bromo-5-fluorophenyl)-N-propylbutan-1-amine
CID 114982462
1-[2-bromo-5-(trifluoromethyl)phenyl]-N-ethylprop-2-yn-1-amine
CID 104995389
1-(3-bromophenyl)-N-propylhex-4-yn-1-amine
CID 113455212

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-5-(trifluoromethyl)phenyl]-N-propylhex-4-yn-1-amine?
The IUPAC name of 1-[2-bromo-5-(trifluoromethyl)phenyl]-N-propylhex-4-yn-1-amine (CID 105037197) is 1-[2-bromo-5-(trifluoromethyl)phenyl]-N-propylhex-4-yn-1-amine.
What is the SMILES notation for 1-[2-bromo-5-(trifluoromethyl)phenyl]-N-propylhex-4-yn-1-amine?
The canonical SMILES for 1-[2-bromo-5-(trifluoromethyl)phenyl]-N-propylhex-4-yn-1-amine is CC#CCCC(NCCC)c1cc(C(F)(F)F)ccc1Br.
What is the InChIKey of 1-[2-bromo-5-(trifluoromethyl)phenyl]-N-propylhex-4-yn-1-amine?
The InChIKey is ZXMWMEYPQLSDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrF3N/c1-3-5-6-7-15(21-10-4-2)13-11-12(16(18,19)20)8-9-14(13)17/h8-9,11,15,21H,4,6-7,10H2,1-2H3.
What are the key properties of 1-[2-bromo-5-(trifluoromethyl)phenyl]-N-propylhex-4-yn-1-amine?
1-[2-bromo-5-(trifluoromethyl)phenyl]-N-propylhex-4-yn-1-amine has a molecular weight of 362.23 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-5-(trifluoromethyl)phenyl]-N-propylhex-4-yn-1-amine is sourced from PubChem (CID 105037197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).