3-chloro-N-[(3-chloro-5-fluorophenyl)methyl]-4-(difluoromethoxy)aniline

C14H10Cl2F3NO — CID 114452169

IUPAC3-chloro-N-[(3-chloro-5-fluorophenyl)methyl]-4-(difluoromethoxy)aniline
SMILESFc1cc(Cl)cc(CNc2ccc(OC(F)F)c(Cl)c2)c1
InChIInChI=1S/C14H10Cl2F3NO/c15-9-3-8(4-10(17)5-9)7-20-11-1-2-13(12(16)6-11)21-14(18)19/h1-6,14,20H,7H2
InChIKeySGPBISIJMOBUSI-UHFFFAOYSA-N
MW336.14 g/mol
LogP5.35
Rot. Bonds5

About 3-chloro-N-[(3-chloro-5-fluorophenyl)methyl]-4-(difluoromethoxy)aniline

3-chloro-N-[(3-chloro-5-fluorophenyl)methyl]-4-(difluoromethoxy)aniline (PubChem CID 114452169) has the molecular formula C14H10Cl2F3NO and a molecular weight of 336.14 g/mol. Its IUPAC name is 3-chloro-N-[(3-chloro-5-fluorophenyl)methyl]-4-(difluoromethoxy)aniline.

Molecular Properties

Compound Name3-chloro-N-[(3-chloro-5-fluorophenyl)methyl]-4-(difluoromethoxy)aniline
PubChem CID114452169
Molecular FormulaC14H10Cl2F3NO
Molecular Weight336.14 g/mol
Exact Mass335.01
IUPAC Name3-chloro-N-[(3-chloro-5-fluorophenyl)methyl]-4-(difluoromethoxy)aniline
SMILESFc1cc(Cl)cc(CNc2ccc(OC(F)F)c(Cl)c2)c1
InChIInChI=1S/C14H10Cl2F3NO/c15-9-3-8(4-10(17)5-9)7-20-11-1-2-13(12(16)6-11)21-14(18)19/h1-6,14,20H,7H2
InChIKeySGPBISIJMOBUSI-UHFFFAOYSA-N
XLogP5.35
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.14
LogP ≤ 55.35
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

N-[(3-chloro-5-fluorophenyl)methyl]-4-(difluoromethoxy)-3-fluoroaniline
CID 114452668
3-chloro-4-(difluoromethoxy)-N-[(3-fluorophenyl)methyl]aniline
CID 28553815
3-chloro-N-[(3-chlorophenyl)methyl]-4-(difluoromethoxy)aniline
CID 28555690
3-chloro-4-(difluoromethoxy)-N-[(4-fluoro-3-methylphenyl)methyl]aniline
CID 62120551
3-chloro-N-[(3-chloro-5-fluorophenyl)methyl]-4-propoxyaniline
CID 114452683
3-chloro-4-(difluoromethoxy)-N-(pyridin-4-ylmethyl)aniline
CID 28622662
N-[(3-chloro-5-fluorophenyl)methyl]-2-(difluoromethoxy)aniline
CID 114452172
2-[[3-chloro-4-(difluoromethoxy)anilino]methyl]-4-fluorophenol
CID 103947763
3-chloro-N-[(3,4-difluorophenyl)methyl]-4-propan-2-yloxyaniline
CID 43727111
2-chloro-5-[(3-chloro-5-fluorophenyl)methylamino]benzoic acid
CID 114452545
3-chloro-N-[(4,5-dibromofuran-2-yl)methyl]-4-(difluoromethoxy)aniline
CID 63420324
3-chloro-4-(difluoromethoxy)-N-(pyrazin-2-ylmethyl)aniline
CID 62763227

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(3-chloro-5-fluorophenyl)methyl]-4-(difluoromethoxy)aniline?
The IUPAC name of 3-chloro-N-[(3-chloro-5-fluorophenyl)methyl]-4-(difluoromethoxy)aniline (CID 114452169) is 3-chloro-N-[(3-chloro-5-fluorophenyl)methyl]-4-(difluoromethoxy)aniline.
What is the SMILES notation for 3-chloro-N-[(3-chloro-5-fluorophenyl)methyl]-4-(difluoromethoxy)aniline?
The canonical SMILES for 3-chloro-N-[(3-chloro-5-fluorophenyl)methyl]-4-(difluoromethoxy)aniline is Fc1cc(Cl)cc(CNc2ccc(OC(F)F)c(Cl)c2)c1.
What is the InChIKey of 3-chloro-N-[(3-chloro-5-fluorophenyl)methyl]-4-(difluoromethoxy)aniline?
The InChIKey is SGPBISIJMOBUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2F3NO/c15-9-3-8(4-10(17)5-9)7-20-11-1-2-13(12(16)6-11)21-14(18)19/h1-6,14,20H,7H2.
What are the key properties of 3-chloro-N-[(3-chloro-5-fluorophenyl)methyl]-4-(difluoromethoxy)aniline?
3-chloro-N-[(3-chloro-5-fluorophenyl)methyl]-4-(difluoromethoxy)aniline has a molecular weight of 336.14 g/mol, XLogP of 5.35, 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-chloro-5-fluorophenyl)methyl]-4-(difluoromethoxy)aniline is sourced from PubChem (CID 114452169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).