N-[[4-(3,3,3-trifluoropropoxy)-3-pyridinyl]methyl]propan-1-amine

C12H17F3N2O — CID 82957136

IUPACN-[[4-(3,3,3-trifluoropropoxy)-3-pyridinyl]methyl]propan-1-amine
SMILESCCCNCc1cnccc1OCCC(F)(F)F
InChIInChI=1S/C12H17F3N2O/c1-2-5-16-8-10-9-17-6-3-11(10)18-7-4-12(13,14)15/h3,6,9,16H,2,4-5,7-8H2,1H3
InChIKeyJBEUXTCNZBVUQW-UHFFFAOYSA-N
MW262.27 g/mol
LogP2.91
Rot. Bonds7

About N-[[4-(3,3,3-trifluoropropoxy)-3-pyridinyl]methyl]propan-1-amine

N-[[4-(3,3,3-trifluoropropoxy)-3-pyridinyl]methyl]propan-1-amine (PubChem CID 82957136) has the molecular formula C12H17F3N2O and a molecular weight of 262.27 g/mol. Its IUPAC name is N-[[4-(3,3,3-trifluoropropoxy)-3-pyridinyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-(3,3,3-trifluoropropoxy)-3-pyridinyl]methyl]propan-1-amine
PubChem CID82957136
Molecular FormulaC12H17F3N2O
Molecular Weight262.27 g/mol
Exact Mass262.13
IUPAC NameN-[[4-(3,3,3-trifluoropropoxy)-3-pyridinyl]methyl]propan-1-amine
SMILESCCCNCc1cnccc1OCCC(F)(F)F
InChIInChI=1S/C12H17F3N2O/c1-2-5-16-8-10-9-17-6-3-11(10)18-7-4-12(13,14)15/h3,6,9,16H,2,4-5,7-8H2,1H3
InChIKeyJBEUXTCNZBVUQW-UHFFFAOYSA-N
XLogP2.91
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-ethoxy-3-pyridinyl)methyl]propan-1-amine
CID 81253184
N-[[5-fluoro-2-(3,3,3-trifluoropropoxy)phenyl]methyl]propan-1-amine
CID 107695788
N-[[4-[2-[di(propan-2-yl)amino]ethoxy]-3-pyridinyl]methyl]propan-1-amine
CID 115505732
N-[[6-methyl-4-(4,4,4-trifluorobutoxy)-3-pyridinyl]methyl]propan-1-amine
CID 82792176
N-[(4-hexoxy-3-pyridinyl)methyl]ethanamine
CID 81255386
2-methyl-N-[(4-propoxy-3-pyridinyl)methyl]propan-2-amine
CID 81255020
N-methyl-1-(4-propoxy-3-pyridinyl)methanamine
CID 81255157
N-[[3-(2-ethoxyethoxy)-4-pyridinyl]methyl]propan-1-amine
CID 105074907
N-[[4-(2,3-difluorophenoxy)-3-pyridinyl]methyl]propan-1-amine
CID 81250606
N-[[2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethoxy]phenyl]methyl]propan-1-amine
CID 62426739
N-[[4-[(3-bromophenyl)methoxy]-3-pyridinyl]methyl]propan-1-amine
CID 82832297
N-[[4-(3,3,3-trifluoropropoxy)phenyl]methyl]propan-1-amine
CID 64553735

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3,3,3-trifluoropropoxy)-3-pyridinyl]methyl]propan-1-amine?
The IUPAC name of N-[[4-(3,3,3-trifluoropropoxy)-3-pyridinyl]methyl]propan-1-amine (CID 82957136) is N-[[4-(3,3,3-trifluoropropoxy)-3-pyridinyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-(3,3,3-trifluoropropoxy)-3-pyridinyl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-(3,3,3-trifluoropropoxy)-3-pyridinyl]methyl]propan-1-amine is CCCNCc1cnccc1OCCC(F)(F)F.
What is the InChIKey of N-[[4-(3,3,3-trifluoropropoxy)-3-pyridinyl]methyl]propan-1-amine?
The InChIKey is JBEUXTCNZBVUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O/c1-2-5-16-8-10-9-17-6-3-11(10)18-7-4-12(13,14)15/h3,6,9,16H,2,4-5,7-8H2,1H3.
What are the key properties of N-[[4-(3,3,3-trifluoropropoxy)-3-pyridinyl]methyl]propan-1-amine?
N-[[4-(3,3,3-trifluoropropoxy)-3-pyridinyl]methyl]propan-1-amine has a molecular weight of 262.27 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3,3,3-trifluoropropoxy)-3-pyridinyl]methyl]propan-1-amine is sourced from PubChem (CID 82957136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).