3,5-dichloro-4-(2,2-difluoro-2-phenylethoxy)aniline

C14H11Cl2F2NO — CID 116788470

IUPAC3,5-dichloro-4-(2,2-difluoro-2-phenylethoxy)aniline
SMILESNc1cc(Cl)c(OCC(F)(F)c2ccccc2)c(Cl)c1
InChIInChI=1S/C14H11Cl2F2NO/c15-11-6-10(19)7-12(16)13(11)20-8-14(17,18)9-4-2-1-3-5-9/h1-7H,8,19H2
InChIKeyUCILNRITYIJCOC-UHFFFAOYSA-N
MW318.15 g/mol
LogP4.75
Rot. Bonds4

About 3,5-dichloro-4-(2,2-difluoro-2-phenylethoxy)aniline

3,5-dichloro-4-(2,2-difluoro-2-phenylethoxy)aniline (PubChem CID 116788470) has the molecular formula C14H11Cl2F2NO and a molecular weight of 318.15 g/mol. Its IUPAC name is 3,5-dichloro-4-(2,2-difluoro-2-phenylethoxy)aniline.

Molecular Properties

Compound Name3,5-dichloro-4-(2,2-difluoro-2-phenylethoxy)aniline
PubChem CID116788470
Molecular FormulaC14H11Cl2F2NO
Molecular Weight318.15 g/mol
Exact Mass317.02
IUPAC Name3,5-dichloro-4-(2,2-difluoro-2-phenylethoxy)aniline
SMILESNc1cc(Cl)c(OCC(F)(F)c2ccccc2)c(Cl)c1
InChIInChI=1S/C14H11Cl2F2NO/c15-11-6-10(19)7-12(16)13(11)20-8-14(17,18)9-4-2-1-3-5-9/h1-7H,8,19H2
InChIKeyUCILNRITYIJCOC-UHFFFAOYSA-N
XLogP4.75
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.15
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-chloro-2-(2,2-difluoro-2-phenylethoxy)aniline
CID 107716169
2-[3-chloro-2-(2,2-difluoro-2-phenylethoxy)phenyl]ethanamine
CID 116790215
1-(bromomethyl)-3-chloro-2-(2,2-difluoro-2-phenylethoxy)benzene
CID 116789822
[3-chloro-4-(2,2-difluoro-2-phenylethoxy)phenyl]methanamine
CID 116788441
3,5-dibromo-4-(2,2-difluoro-2-phenylethoxy)benzaldehyde
CID 107738275
(1R)-1-[3-chloro-4-(2,2-difluoro-2-phenylethoxy)phenyl]ethanamine
CID 104893345
(1S)-1-[3-chloro-4-(2,2-difluoro-2-phenylethoxy)phenyl]ethanamine
CID 104893346
4-amino-2-(2,2-difluoro-2-phenylethoxy)benzoic acid
CID 106954864
5-bromo-2-(2,2-difluoro-2-phenylethoxy)aniline
CID 116788495
1-bromo-3-(chloromethyl)-2-(2,2-difluoro-2-phenylethoxy)benzene
CID 116789802
2-(bromomethyl)-1-chloro-3-(2,2-difluoro-2-phenylethoxy)benzene
CID 116789818
(1R)-1-[3-chloro-4-(2,2-difluoro-2-phenylethoxy)phenyl]ethanol
CID 104893422

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-(2,2-difluoro-2-phenylethoxy)aniline?
The IUPAC name of 3,5-dichloro-4-(2,2-difluoro-2-phenylethoxy)aniline (CID 116788470) is 3,5-dichloro-4-(2,2-difluoro-2-phenylethoxy)aniline.
What is the SMILES notation for 3,5-dichloro-4-(2,2-difluoro-2-phenylethoxy)aniline?
The canonical SMILES for 3,5-dichloro-4-(2,2-difluoro-2-phenylethoxy)aniline is Nc1cc(Cl)c(OCC(F)(F)c2ccccc2)c(Cl)c1.
What is the InChIKey of 3,5-dichloro-4-(2,2-difluoro-2-phenylethoxy)aniline?
The InChIKey is UCILNRITYIJCOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2F2NO/c15-11-6-10(19)7-12(16)13(11)20-8-14(17,18)9-4-2-1-3-5-9/h1-7H,8,19H2.
What are the key properties of 3,5-dichloro-4-(2,2-difluoro-2-phenylethoxy)aniline?
3,5-dichloro-4-(2,2-difluoro-2-phenylethoxy)aniline has a molecular weight of 318.15 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-(2,2-difluoro-2-phenylethoxy)aniline is sourced from PubChem (CID 116788470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).