N-[(4-chloro-3-fluorophenyl)methyl]-5-pyridin-4-ylpyridin-3-amine

C17H13ClFN3 — CID 11381440

IUPACN-[(4-chloro-3-fluorophenyl)methyl]-5-pyridin-4-ylpyridin-3-amine
SMILESFc1cc(CNc2cncc(-c3ccncc3)c2)ccc1Cl
InChIInChI=1S/C17H13ClFN3/c18-16-2-1-12(7-17(16)19)9-22-15-8-14(10-21-11-15)13-3-5-20-6-4-13/h1-8,10-11,22H,9H2
InChIKeyMXXGBNBXQBXCOY-UHFFFAOYSA-N
MW313.76 g/mol
LogP4.55
Rot. Bonds4

About N-[(4-chloro-3-fluorophenyl)methyl]-5-pyridin-4-ylpyridin-3-amine

N-[(4-chloro-3-fluorophenyl)methyl]-5-pyridin-4-ylpyridin-3-amine (PubChem CID 11381440) has the molecular formula C17H13ClFN3 and a molecular weight of 313.76 g/mol. Its IUPAC name is N-[(4-chloro-3-fluorophenyl)methyl]-5-pyridin-4-ylpyridin-3-amine.

Molecular Properties

Compound NameN-[(4-chloro-3-fluorophenyl)methyl]-5-pyridin-4-ylpyridin-3-amine
PubChem CID11381440
Molecular FormulaC17H13ClFN3
Molecular Weight313.76 g/mol
Exact Mass313.08
IUPAC NameN-[(4-chloro-3-fluorophenyl)methyl]-5-pyridin-4-ylpyridin-3-amine
SMILESFc1cc(CNc2cncc(-c3ccncc3)c2)ccc1Cl
InChIInChI=1S/C17H13ClFN3/c18-16-2-1-12(7-17(16)19)9-22-15-8-14(10-21-11-15)13-3-5-20-6-4-13/h1-8,10-11,22H,9H2
InChIKeyMXXGBNBXQBXCOY-UHFFFAOYSA-N
XLogP4.55
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.76
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-fluorophenyl)methyl]-5-pyridin-4-ylpyridin-3-amine?
The IUPAC name of N-[(4-chloro-3-fluorophenyl)methyl]-5-pyridin-4-ylpyridin-3-amine (CID 11381440) is N-[(4-chloro-3-fluorophenyl)methyl]-5-pyridin-4-ylpyridin-3-amine.
What is the SMILES notation for N-[(4-chloro-3-fluorophenyl)methyl]-5-pyridin-4-ylpyridin-3-amine?
The canonical SMILES for N-[(4-chloro-3-fluorophenyl)methyl]-5-pyridin-4-ylpyridin-3-amine is Fc1cc(CNc2cncc(-c3ccncc3)c2)ccc1Cl.
What is the InChIKey of N-[(4-chloro-3-fluorophenyl)methyl]-5-pyridin-4-ylpyridin-3-amine?
The InChIKey is MXXGBNBXQBXCOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFN3/c18-16-2-1-12(7-17(16)19)9-22-15-8-14(10-21-11-15)13-3-5-20-6-4-13/h1-8,10-11,22H,9H2.
What are the key properties of N-[(4-chloro-3-fluorophenyl)methyl]-5-pyridin-4-ylpyridin-3-amine?
N-[(4-chloro-3-fluorophenyl)methyl]-5-pyridin-4-ylpyridin-3-amine has a molecular weight of 313.76 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-3-fluorophenyl)methyl]-5-pyridin-4-ylpyridin-3-amine is sourced from PubChem (CID 11381440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).