N-(3,3,3-trifluoro-1-phenylpropyl)hex-1-yn-3-amine

C15H18F3N — CID 106226313

IUPACN-(3,3,3-trifluoro-1-phenylpropyl)hex-1-yn-3-amine
SMILESC#CC(CCC)NC(CC(F)(F)F)c1ccccc1
InChIInChI=1S/C15H18F3N/c1-3-8-13(4-2)19-14(11-15(16,17)18)12-9-6-5-7-10-12/h2,5-7,9-10,13-14,19H,3,8,11H2,1H3
InChIKeySETLKFBBRGZNMB-UHFFFAOYSA-N
MW269.31 g/mol
LogP4.07
Rot. Bonds6

About N-(3,3,3-trifluoro-1-phenylpropyl)hex-1-yn-3-amine

N-(3,3,3-trifluoro-1-phenylpropyl)hex-1-yn-3-amine (PubChem CID 106226313) has the molecular formula C15H18F3N and a molecular weight of 269.31 g/mol. Its IUPAC name is N-(3,3,3-trifluoro-1-phenylpropyl)hex-1-yn-3-amine.

Molecular Properties

Compound NameN-(3,3,3-trifluoro-1-phenylpropyl)hex-1-yn-3-amine
PubChem CID106226313
Molecular FormulaC15H18F3N
Molecular Weight269.31 g/mol
Exact Mass269.14
IUPAC NameN-(3,3,3-trifluoro-1-phenylpropyl)hex-1-yn-3-amine
SMILESC#CC(CCC)NC(CC(F)(F)F)c1ccccc1
InChIInChI=1S/C15H18F3N/c1-3-8-13(4-2)19-14(11-15(16,17)18)12-9-6-5-7-10-12/h2,5-7,9-10,13-14,19H,3,8,11H2,1H3
InChIKeySETLKFBBRGZNMB-UHFFFAOYSA-N
XLogP4.07
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.31
LogP ≤ 54.07
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

3,3,3-trifluoro-1-phenyl-N-prop-2-ynylpropan-1-amine
CID 43755356
2-[(3,3,3-trifluoro-1-phenylpropyl)amino]butan-1-ol
CID 43771162
3,3,3-trifluoro-1-phenyl-N-(1-phenylethyl)propan-1-amine
CID 43755979
2-(hex-1-yn-3-ylamino)-2-phenylacetic acid
CID 106231897
N-ethyl-3,3,3-trifluoro-1-phenylpropan-1-amine
CID 43489138
N-[1-(4-fluorophenyl)pentyl]hex-1-yn-3-amine
CID 106226041
N-[cyclopropyl(phenyl)methyl]hex-1-yn-3-amine
CID 114160919
N-[furan-2-yl(phenyl)methyl]hex-1-yn-3-amine
CID 106226699
N-[1-(1-phenylpyrazol-4-yl)ethyl]hex-1-yn-3-amine
CID 106227178
N-[1-(4-fluorophenyl)ethyl]hex-1-yn-3-amine
CID 103520522
N-[1-(4-tert-butylphenyl)ethyl]hex-1-yn-3-amine
CID 106226028
1-phenyl-N-propan-2-ylbutan-1-amine
CID 43177244

Frequently Asked Questions

What is the IUPAC name of N-(3,3,3-trifluoro-1-phenylpropyl)hex-1-yn-3-amine?
The IUPAC name of N-(3,3,3-trifluoro-1-phenylpropyl)hex-1-yn-3-amine (CID 106226313) is N-(3,3,3-trifluoro-1-phenylpropyl)hex-1-yn-3-amine.
What is the SMILES notation for N-(3,3,3-trifluoro-1-phenylpropyl)hex-1-yn-3-amine?
The canonical SMILES for N-(3,3,3-trifluoro-1-phenylpropyl)hex-1-yn-3-amine is C#CC(CCC)NC(CC(F)(F)F)c1ccccc1.
What is the InChIKey of N-(3,3,3-trifluoro-1-phenylpropyl)hex-1-yn-3-amine?
The InChIKey is SETLKFBBRGZNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N/c1-3-8-13(4-2)19-14(11-15(16,17)18)12-9-6-5-7-10-12/h2,5-7,9-10,13-14,19H,3,8,11H2,1H3.
What are the key properties of N-(3,3,3-trifluoro-1-phenylpropyl)hex-1-yn-3-amine?
N-(3,3,3-trifluoro-1-phenylpropyl)hex-1-yn-3-amine has a molecular weight of 269.31 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3,3-trifluoro-1-phenylpropyl)hex-1-yn-3-amine is sourced from PubChem (CID 106226313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).