3-chloro-4-(difluoromethoxy)-N-(pyridin-4-ylmethyl)aniline

C13H11ClF2N2O — CID 28622662

IUPAC3-chloro-4-(difluoromethoxy)-N-(pyridin-4-ylmethyl)aniline
SMILESFC(F)Oc1ccc(NCc2ccncc2)cc1Cl
InChIInChI=1S/C13H11ClF2N2O/c14-11-7-10(1-2-12(11)19-13(15)16)18-8-9-3-5-17-6-4-9/h1-7,13,18H,8H2
InChIKeyCTWNKVJORISHQE-UHFFFAOYSA-N
MW284.69 g/mol
LogP3.95
Rot. Bonds5

About 3-chloro-4-(difluoromethoxy)-N-(pyridin-4-ylmethyl)aniline

3-chloro-4-(difluoromethoxy)-N-(pyridin-4-ylmethyl)aniline (PubChem CID 28622662) has the molecular formula C13H11ClF2N2O and a molecular weight of 284.69 g/mol. Its IUPAC name is 3-chloro-4-(difluoromethoxy)-N-(pyridin-4-ylmethyl)aniline.

Molecular Properties

Compound Name3-chloro-4-(difluoromethoxy)-N-(pyridin-4-ylmethyl)aniline
PubChem CID28622662
Molecular FormulaC13H11ClF2N2O
Molecular Weight284.69 g/mol
Exact Mass284.05
IUPAC Name3-chloro-4-(difluoromethoxy)-N-(pyridin-4-ylmethyl)aniline
SMILESFC(F)Oc1ccc(NCc2ccncc2)cc1Cl
InChIInChI=1S/C13H11ClF2N2O/c14-11-7-10(1-2-12(11)19-13(15)16)18-8-9-3-5-17-6-4-9/h1-7,13,18H,8H2
InChIKeyCTWNKVJORISHQE-UHFFFAOYSA-N
XLogP3.95
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.69
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-chloro-4-propan-2-yloxy-N-(pyridin-4-ylmethyl)aniline
CID 43727132
3-(difluoromethoxy)-4-methoxy-N-(pyridin-4-ylmethyl)aniline
CID 43731334
3-chloro-N-[(3-chloro-5-fluorophenyl)methyl]-4-(difluoromethoxy)aniline
CID 114452169
3-chloro-N-[(3-chlorophenyl)methyl]-4-(difluoromethoxy)aniline
CID 28555690
3-chloro-4-(difluoromethoxy)-N-(pyrazin-2-ylmethyl)aniline
CID 62763227
3-chloro-4-(difluoromethoxy)-N-[(3-fluorophenyl)methyl]aniline
CID 28553815
3-chloro-4-(difluoromethoxy)-N-[(4-fluoro-3-methylphenyl)methyl]aniline
CID 62120551
3-chloro-4-(difluoromethoxy)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline
CID 43663580
N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]acetamide
CID 112801340
3-chloro-N-[(4,5-dibromofuran-2-yl)methyl]-4-(difluoromethoxy)aniline
CID 63420324
2-[[3-chloro-4-(difluoromethoxy)anilino]methyl]-4-fluorophenol
CID 103947763
3-chloro-4-(difluoromethoxy)-N-hexylaniline
CID 28877779

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(difluoromethoxy)-N-(pyridin-4-ylmethyl)aniline?
The IUPAC name of 3-chloro-4-(difluoromethoxy)-N-(pyridin-4-ylmethyl)aniline (CID 28622662) is 3-chloro-4-(difluoromethoxy)-N-(pyridin-4-ylmethyl)aniline.
What is the SMILES notation for 3-chloro-4-(difluoromethoxy)-N-(pyridin-4-ylmethyl)aniline?
The canonical SMILES for 3-chloro-4-(difluoromethoxy)-N-(pyridin-4-ylmethyl)aniline is FC(F)Oc1ccc(NCc2ccncc2)cc1Cl.
What is the InChIKey of 3-chloro-4-(difluoromethoxy)-N-(pyridin-4-ylmethyl)aniline?
The InChIKey is CTWNKVJORISHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF2N2O/c14-11-7-10(1-2-12(11)19-13(15)16)18-8-9-3-5-17-6-4-9/h1-7,13,18H,8H2.
What are the key properties of 3-chloro-4-(difluoromethoxy)-N-(pyridin-4-ylmethyl)aniline?
3-chloro-4-(difluoromethoxy)-N-(pyridin-4-ylmethyl)aniline has a molecular weight of 284.69 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(difluoromethoxy)-N-(pyridin-4-ylmethyl)aniline is sourced from PubChem (CID 28622662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).