4,4,4-trifluoro-N-[phenyl(pyridin-2-yl)methyl]butan-1-amine

C16H17F3N2 — CID 115516236

IUPAC4,4,4-trifluoro-N-[phenyl(pyridin-2-yl)methyl]butan-1-amine
SMILESFC(F)(F)CCCNC(c1ccccc1)c1ccccn1
InChIInChI=1S/C16H17F3N2/c17-16(18,19)10-6-12-21-15(13-7-2-1-3-8-13)14-9-4-5-11-20-14/h1-5,7-9,11,15,21H,6,10,12H2
InChIKeyVQDVDCQWKNNEJC-UHFFFAOYSA-N
MW294.32 g/mol
LogP4.10
Rot. Bonds6

About 4,4,4-trifluoro-N-[phenyl(pyridin-2-yl)methyl]butan-1-amine

4,4,4-trifluoro-N-[phenyl(pyridin-2-yl)methyl]butan-1-amine (PubChem CID 115516236) has the molecular formula C16H17F3N2 and a molecular weight of 294.32 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-[phenyl(pyridin-2-yl)methyl]butan-1-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-N-[phenyl(pyridin-2-yl)methyl]butan-1-amine
PubChem CID115516236
Molecular FormulaC16H17F3N2
Molecular Weight294.32 g/mol
Exact Mass294.13
IUPAC Name4,4,4-trifluoro-N-[phenyl(pyridin-2-yl)methyl]butan-1-amine
SMILESFC(F)(F)CCCNC(c1ccccc1)c1ccccn1
InChIInChI=1S/C16H17F3N2/c17-16(18,19)10-6-12-21-15(13-7-2-1-3-8-13)14-9-4-5-11-20-14/h1-5,7-9,11,15,21H,6,10,12H2
InChIKeyVQDVDCQWKNNEJC-UHFFFAOYSA-N
XLogP4.10
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.32
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N'-[phenyl(pyridin-2-yl)methyl]propane-1,3-diamine
CID 60889324
5-methylsulfanyl-N-[phenyl(pyridin-2-yl)methyl]pentan-1-amine
CID 104926413
2-cyclopentyl-N-[phenyl(pyridin-2-yl)methyl]ethanamine
CID 60921142
2-ethylsulfonyl-N-[phenyl(pyridin-2-yl)methyl]ethanamine
CID 103948036
3-(3,4-dimethylphenoxy)-N-[phenyl(pyridin-2-yl)methyl]propan-1-amine
CID 55625647
N-(dipyridin-2-ylmethyl)pentan-1-amine
CID 123815817
2-(2-methyl-1,3-dioxolan-2-yl)-N-[phenyl(pyridin-2-yl)methyl]ethanamine
CID 86791432
N-[phenyl(pyridin-2-yl)methyl]-1-(trifluoromethyl)cyclopropan-1-amine
CID 106209971
2,2,4-trimethyl-1-[[phenyl(pyridin-2-yl)methyl]amino]pentan-3-ol
CID 110011313
2-(oxolan-2-yl)-N-[phenyl(pyridin-2-yl)methyl]ethanamine
CID 61039844
2-[[(S)-phenyl(pyridin-2-yl)methyl]amino]-N-propylacetamide
CID 34156353
4,4,4-trifluoro-N-(pyridin-2-ylmethyl)butan-1-amine
CID 79039082

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-[phenyl(pyridin-2-yl)methyl]butan-1-amine?
The IUPAC name of 4,4,4-trifluoro-N-[phenyl(pyridin-2-yl)methyl]butan-1-amine (CID 115516236) is 4,4,4-trifluoro-N-[phenyl(pyridin-2-yl)methyl]butan-1-amine.
What is the SMILES notation for 4,4,4-trifluoro-N-[phenyl(pyridin-2-yl)methyl]butan-1-amine?
The canonical SMILES for 4,4,4-trifluoro-N-[phenyl(pyridin-2-yl)methyl]butan-1-amine is FC(F)(F)CCCNC(c1ccccc1)c1ccccn1.
What is the InChIKey of 4,4,4-trifluoro-N-[phenyl(pyridin-2-yl)methyl]butan-1-amine?
The InChIKey is VQDVDCQWKNNEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2/c17-16(18,19)10-6-12-21-15(13-7-2-1-3-8-13)14-9-4-5-11-20-14/h1-5,7-9,11,15,21H,6,10,12H2.
What are the key properties of 4,4,4-trifluoro-N-[phenyl(pyridin-2-yl)methyl]butan-1-amine?
4,4,4-trifluoro-N-[phenyl(pyridin-2-yl)methyl]butan-1-amine has a molecular weight of 294.32 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-[phenyl(pyridin-2-yl)methyl]butan-1-amine is sourced from PubChem (CID 115516236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).