3-chloro-N-[[6-(difluoromethoxy)-2-pyridinyl]methyl]-4-fluoroaniline;hydrochloride

C13H11Cl2F3N2O — CID 171059560

IUPAC3-chloro-N-[[6-(difluoromethoxy)-2-pyridinyl]methyl]-4-fluoroaniline;hydrochloride
SMILESCl.Fc1ccc(NCc2cccc(OC(F)F)n2)cc1Cl
InChIInChI=1S/C13H10ClF3N2O.ClH/c14-10-6-8(4-5-11(10)15)18-7-9-2-1-3-12(19-9)20-13(16)17;/h1-6,13,18H,7H2;1H
InChIKeyGLNXFMQITMMTAU-UHFFFAOYSA-N
MW339.14 g/mol
LogP4.51
Rot. Bonds5

About 3-chloro-N-[[6-(difluoromethoxy)-2-pyridinyl]methyl]-4-fluoroaniline;hydrochloride

3-chloro-N-[[6-(difluoromethoxy)-2-pyridinyl]methyl]-4-fluoroaniline;hydrochloride (PubChem CID 171059560) has the molecular formula C13H11Cl2F3N2O and a molecular weight of 339.14 g/mol. Its IUPAC name is 3-chloro-N-[[6-(difluoromethoxy)-2-pyridinyl]methyl]-4-fluoroaniline;hydrochloride.

Molecular Properties

Compound Name3-chloro-N-[[6-(difluoromethoxy)-2-pyridinyl]methyl]-4-fluoroaniline;hydrochloride
PubChem CID171059560
Molecular FormulaC13H11Cl2F3N2O
Molecular Weight339.14 g/mol
Exact Mass338.02
IUPAC Name3-chloro-N-[[6-(difluoromethoxy)-2-pyridinyl]methyl]-4-fluoroaniline;hydrochloride
SMILESCl.Fc1ccc(NCc2cccc(OC(F)F)n2)cc1Cl
InChIInChI=1S/C13H10ClF3N2O.ClH/c14-10-6-8(4-5-11(10)15)18-7-9-2-1-3-12(19-9)20-13(16)17;/h1-6,13,18H,7H2;1H
InChIKeyGLNXFMQITMMTAU-UHFFFAOYSA-N
XLogP4.51
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.14
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-dichloro-N-[(6-methoxy-2-pyridinyl)methyl]aniline
CID 63993150
N-[(3-chloro-4-fluorophenyl)methyl]-3-(difluoromethoxy)aniline
CID 81145113
3-chloro-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-fluoroaniline
CID 115280365
3-chloro-4-ethoxy-N-[(6-methoxy-2-pyridinyl)methyl]aniline
CID 103347663
N-[[6-(3-chloro-4-fluorophenoxy)-2-pyridinyl]methyl]ethanamine
CID 55257457
3-chloro-4-fluoro-N-[(2-phenyltriazol-4-yl)methyl]aniline
CID 28938086
2-chloro-5-[(6-methoxy-2-pyridinyl)methylamino]-N-methylbenzamide
CID 103347678
3-chloro-N-[(3-chlorophenyl)methyl]-4-(difluoromethoxy)aniline
CID 28555690
4-chloro-2-fluoro-N-[(6-methoxy-2-pyridinyl)methyl]aniline
CID 63985866
N-[(6-bromo-2-pyridinyl)methyl]-4-(difluoromethoxy)aniline
CID 112581806
3-chloro-4-(difluoromethoxy)-N-[(3-fluorophenyl)methyl]aniline
CID 28553815
N-[(4-chloro-2-fluorophenyl)methyl]-4-(difluoromethoxy)-3-fluoroaniline
CID 114842079

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[6-(difluoromethoxy)-2-pyridinyl]methyl]-4-fluoroaniline;hydrochloride?
The IUPAC name of 3-chloro-N-[[6-(difluoromethoxy)-2-pyridinyl]methyl]-4-fluoroaniline;hydrochloride (CID 171059560) is 3-chloro-N-[[6-(difluoromethoxy)-2-pyridinyl]methyl]-4-fluoroaniline;hydrochloride.
What is the SMILES notation for 3-chloro-N-[[6-(difluoromethoxy)-2-pyridinyl]methyl]-4-fluoroaniline;hydrochloride?
The canonical SMILES for 3-chloro-N-[[6-(difluoromethoxy)-2-pyridinyl]methyl]-4-fluoroaniline;hydrochloride is Cl.Fc1ccc(NCc2cccc(OC(F)F)n2)cc1Cl.
What is the InChIKey of 3-chloro-N-[[6-(difluoromethoxy)-2-pyridinyl]methyl]-4-fluoroaniline;hydrochloride?
The InChIKey is GLNXFMQITMMTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF3N2O.ClH/c14-10-6-8(4-5-11(10)15)18-7-9-2-1-3-12(19-9)20-13(16)17;/h1-6,13,18H,7H2;1H.
What are the key properties of 3-chloro-N-[[6-(difluoromethoxy)-2-pyridinyl]methyl]-4-fluoroaniline;hydrochloride?
3-chloro-N-[[6-(difluoromethoxy)-2-pyridinyl]methyl]-4-fluoroaniline;hydrochloride has a molecular weight of 339.14 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[6-(difluoromethoxy)-2-pyridinyl]methyl]-4-fluoroaniline;hydrochloride is sourced from PubChem (CID 171059560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).