N-[[2-(3-chloro-2-fluorophenoxy)-3-fluoro-4-pyridinyl]methyl]propan-1-amine

C15H15ClF2N2O — CID 105391757

IUPACN-[[2-(3-chloro-2-fluorophenoxy)-3-fluoro-4-pyridinyl]methyl]propan-1-amine
SMILESCCCNCc1ccnc(Oc2cccc(Cl)c2F)c1F
InChIInChI=1S/C15H15ClF2N2O/c1-2-7-19-9-10-6-8-20-15(13(10)17)21-12-5-3-4-11(16)14(12)18/h3-6,8,19H,2,7,9H2,1H3
InChIKeyDXKJCFQSQZUYHO-UHFFFAOYSA-N
MW312.75 g/mol
LogP4.31
Rot. Bonds6

About N-[[2-(3-chloro-2-fluorophenoxy)-3-fluoro-4-pyridinyl]methyl]propan-1-amine

N-[[2-(3-chloro-2-fluorophenoxy)-3-fluoro-4-pyridinyl]methyl]propan-1-amine (PubChem CID 105391757) has the molecular formula C15H15ClF2N2O and a molecular weight of 312.75 g/mol. Its IUPAC name is N-[[2-(3-chloro-2-fluorophenoxy)-3-fluoro-4-pyridinyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(3-chloro-2-fluorophenoxy)-3-fluoro-4-pyridinyl]methyl]propan-1-amine
PubChem CID105391757
Molecular FormulaC15H15ClF2N2O
Molecular Weight312.75 g/mol
Exact Mass312.08
IUPAC NameN-[[2-(3-chloro-2-fluorophenoxy)-3-fluoro-4-pyridinyl]methyl]propan-1-amine
SMILESCCCNCc1ccnc(Oc2cccc(Cl)c2F)c1F
InChIInChI=1S/C15H15ClF2N2O/c1-2-7-19-9-10-6-8-20-15(13(10)17)21-12-5-3-4-11(16)14(12)18/h3-6,8,19H,2,7,9H2,1H3
InChIKeyDXKJCFQSQZUYHO-UHFFFAOYSA-N
XLogP4.31
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 54.31
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-[[2-(3-chloro-2-fluorophenoxy)-3-fluoro-4-pyridinyl]methyl]propan-2-amine
CID 105391755
N-[[2-(2,3-dichlorophenoxy)-3-fluoro-4-pyridinyl]methyl]ethanamine
CID 105391049
N-[[2-(3-chloro-2-fluorophenoxy)-5-fluorophenyl]methyl]propan-1-amine
CID 116689588
N-[[2-(2,3-difluorophenoxy)-3-fluoro-4-pyridinyl]methyl]ethanamine
CID 105391447
N-[[3-fluoro-2-[(2-methylpropan-2-yl)oxy]-4-pyridinyl]methyl]propan-1-amine
CID 105390919
N-[[3-fluoro-2-[(1-methyl-1,2,4-triazol-3-yl)oxy]-4-pyridinyl]methyl]propan-1-amine
CID 106597720
N-[[3-fluoro-2-(2-propoxyethoxy)-4-pyridinyl]methyl]propan-1-amine
CID 105391480
N-[[2-[(4-chlorophenyl)methoxy]-3-fluoro-4-pyridinyl]methyl]propan-1-amine
CID 105391562
N-[[3-fluoro-2-[2-(2-methoxyethoxy)ethoxy]-4-pyridinyl]methyl]propan-1-amine
CID 105391746
N-[[4-[(3-chloro-2-fluorophenoxy)methyl]phenyl]methyl]propan-1-amine
CID 116690161
N-[[3-fluoro-2-(2-methylphenoxy)-4-pyridinyl]methyl]ethanamine
CID 105391185
1-[2-(3-chloro-2-fluorophenoxy)-3-pyridinyl]-N-methylmethanamine
CID 116689944

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-chloro-2-fluorophenoxy)-3-fluoro-4-pyridinyl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(3-chloro-2-fluorophenoxy)-3-fluoro-4-pyridinyl]methyl]propan-1-amine (CID 105391757) is N-[[2-(3-chloro-2-fluorophenoxy)-3-fluoro-4-pyridinyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(3-chloro-2-fluorophenoxy)-3-fluoro-4-pyridinyl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(3-chloro-2-fluorophenoxy)-3-fluoro-4-pyridinyl]methyl]propan-1-amine is CCCNCc1ccnc(Oc2cccc(Cl)c2F)c1F.
What is the InChIKey of N-[[2-(3-chloro-2-fluorophenoxy)-3-fluoro-4-pyridinyl]methyl]propan-1-amine?
The InChIKey is DXKJCFQSQZUYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClF2N2O/c1-2-7-19-9-10-6-8-20-15(13(10)17)21-12-5-3-4-11(16)14(12)18/h3-6,8,19H,2,7,9H2,1H3.
What are the key properties of N-[[2-(3-chloro-2-fluorophenoxy)-3-fluoro-4-pyridinyl]methyl]propan-1-amine?
N-[[2-(3-chloro-2-fluorophenoxy)-3-fluoro-4-pyridinyl]methyl]propan-1-amine has a molecular weight of 312.75 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-chloro-2-fluorophenoxy)-3-fluoro-4-pyridinyl]methyl]propan-1-amine is sourced from PubChem (CID 105391757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).