3-chloro-N-[(3-chlorophenyl)methyl]-4-(difluoromethoxy)aniline

C14H11Cl2F2NO — CID 28555690

IUPAC3-chloro-N-[(3-chlorophenyl)methyl]-4-(difluoromethoxy)aniline
SMILESFC(F)Oc1ccc(NCc2cccc(Cl)c2)cc1Cl
InChIInChI=1S/C14H11Cl2F2NO/c15-10-3-1-2-9(6-10)8-19-11-4-5-13(12(16)7-11)20-14(17)18/h1-7,14,19H,8H2
InChIKeyJUGIAPLBZAFWMM-UHFFFAOYSA-N
MW318.15 g/mol
LogP5.21
Rot. Bonds5

About 3-chloro-N-[(3-chlorophenyl)methyl]-4-(difluoromethoxy)aniline

3-chloro-N-[(3-chlorophenyl)methyl]-4-(difluoromethoxy)aniline (PubChem CID 28555690) has the molecular formula C14H11Cl2F2NO and a molecular weight of 318.15 g/mol. Its IUPAC name is 3-chloro-N-[(3-chlorophenyl)methyl]-4-(difluoromethoxy)aniline.

Molecular Properties

Compound Name3-chloro-N-[(3-chlorophenyl)methyl]-4-(difluoromethoxy)aniline
PubChem CID28555690
Molecular FormulaC14H11Cl2F2NO
Molecular Weight318.15 g/mol
Exact Mass317.02
IUPAC Name3-chloro-N-[(3-chlorophenyl)methyl]-4-(difluoromethoxy)aniline
SMILESFC(F)Oc1ccc(NCc2cccc(Cl)c2)cc1Cl
InChIInChI=1S/C14H11Cl2F2NO/c15-10-3-1-2-9(6-10)8-19-11-4-5-13(12(16)7-11)20-14(17)18/h1-7,14,19H,8H2
InChIKeyJUGIAPLBZAFWMM-UHFFFAOYSA-N
XLogP5.21
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.15
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-(difluoromethoxy)-N-[(3-fluorophenyl)methyl]aniline
CID 28553815
3-chloro-N-[(3-chloro-5-fluorophenyl)methyl]-4-(difluoromethoxy)aniline
CID 114452169
3-chloro-4-(difluoromethoxy)-N-[(4-fluoro-3-methylphenyl)methyl]aniline
CID 62120551
3-chloro-4-(difluoromethoxy)-N-(pyridin-4-ylmethyl)aniline
CID 28622662
3-[[3-chloro-4-(difluoromethoxy)phenyl]methylamino]benzamide
CID 71913606
4-chloro-N-[(3-chlorophenyl)methyl]-3-fluoroaniline
CID 43721513
N-[(3-chloro-5-fluorophenyl)methyl]-4-(difluoromethoxy)-3-fluoroaniline
CID 114452668
1-[3-chloro-4-(difluoromethoxy)phenyl]-3-(3-chlorophenyl)urea
CID 8002775
3-chloro-4-(difluoromethoxy)-N-hexylaniline
CID 28877779
3-chloro-N-[(3,4-difluorophenyl)methyl]-4-propan-2-yloxyaniline
CID 43727111
N-[[3-chloro-4-[(3-chlorophenyl)methoxy]phenyl]methyl]-4-ethylaniline
CID 126121126
3-chloro-N-[(4,5-dibromofuran-2-yl)methyl]-4-(difluoromethoxy)aniline
CID 63420324

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(3-chlorophenyl)methyl]-4-(difluoromethoxy)aniline?
The IUPAC name of 3-chloro-N-[(3-chlorophenyl)methyl]-4-(difluoromethoxy)aniline (CID 28555690) is 3-chloro-N-[(3-chlorophenyl)methyl]-4-(difluoromethoxy)aniline.
What is the SMILES notation for 3-chloro-N-[(3-chlorophenyl)methyl]-4-(difluoromethoxy)aniline?
The canonical SMILES for 3-chloro-N-[(3-chlorophenyl)methyl]-4-(difluoromethoxy)aniline is FC(F)Oc1ccc(NCc2cccc(Cl)c2)cc1Cl.
What is the InChIKey of 3-chloro-N-[(3-chlorophenyl)methyl]-4-(difluoromethoxy)aniline?
The InChIKey is JUGIAPLBZAFWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2F2NO/c15-10-3-1-2-9(6-10)8-19-11-4-5-13(12(16)7-11)20-14(17)18/h1-7,14,19H,8H2.
What are the key properties of 3-chloro-N-[(3-chlorophenyl)methyl]-4-(difluoromethoxy)aniline?
3-chloro-N-[(3-chlorophenyl)methyl]-4-(difluoromethoxy)aniline has a molecular weight of 318.15 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(3-chlorophenyl)methyl]-4-(difluoromethoxy)aniline is sourced from PubChem (CID 28555690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).