3-chloro-2-(2,2-difluoro-2-phenylethoxy)aniline

C14H12ClF2NO — CID 107716169

IUPAC3-chloro-2-(2,2-difluoro-2-phenylethoxy)aniline
SMILESNc1cccc(Cl)c1OCC(F)(F)c1ccccc1
InChIInChI=1S/C14H12ClF2NO/c15-11-7-4-8-12(18)13(11)19-9-14(16,17)10-5-2-1-3-6-10/h1-8H,9,18H2
InChIKeyKDEKRZMEMOWDGH-UHFFFAOYSA-N
MW283.71 g/mol
LogP4.09
Rot. Bonds4

About 3-chloro-2-(2,2-difluoro-2-phenylethoxy)aniline

3-chloro-2-(2,2-difluoro-2-phenylethoxy)aniline (PubChem CID 107716169) has the molecular formula C14H12ClF2NO and a molecular weight of 283.71 g/mol. Its IUPAC name is 3-chloro-2-(2,2-difluoro-2-phenylethoxy)aniline.

Molecular Properties

Compound Name3-chloro-2-(2,2-difluoro-2-phenylethoxy)aniline
PubChem CID107716169
Molecular FormulaC14H12ClF2NO
Molecular Weight283.71 g/mol
Exact Mass283.06
IUPAC Name3-chloro-2-(2,2-difluoro-2-phenylethoxy)aniline
SMILESNc1cccc(Cl)c1OCC(F)(F)c1ccccc1
InChIInChI=1S/C14H12ClF2NO/c15-11-7-4-8-12(18)13(11)19-9-14(16,17)10-5-2-1-3-6-10/h1-8H,9,18H2
InChIKeyKDEKRZMEMOWDGH-UHFFFAOYSA-N
XLogP4.09
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.71
LogP ≤ 54.09
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

2-[3-chloro-2-(2,2-difluoro-2-phenylethoxy)phenyl]ethanamine
CID 116790215
3,5-dichloro-4-(2,2-difluoro-2-phenylethoxy)aniline
CID 116788470
1-(bromomethyl)-3-chloro-2-(2,2-difluoro-2-phenylethoxy)benzene
CID 116789822
3-chloro-2-(2-phenylethoxy)aniline
CID 26189150
2-(bromomethyl)-1-chloro-3-(2,2-difluoro-2-phenylethoxy)benzene
CID 116789818
3-chloro-2-(2-fluoroethoxy)aniline
CID 107715740
3-chloro-2-(3-phenoxypropoxy)aniline
CID 107715829
1-bromo-3-(chloromethyl)-2-(2,2-difluoro-2-phenylethoxy)benzene
CID 116789802
3-chloro-2-(2,2-difluoro-2-phenylethyl)sulfinylaniline
CID 116790938
2-(2-aminoethoxy)-3-chloroaniline
CID 122439573
3-chloro-2-propoxyaniline
CID 14618927
[3-chloro-4-(2,2-difluoro-2-phenylethoxy)phenyl]methanamine
CID 116788441

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(2,2-difluoro-2-phenylethoxy)aniline?
The IUPAC name of 3-chloro-2-(2,2-difluoro-2-phenylethoxy)aniline (CID 107716169) is 3-chloro-2-(2,2-difluoro-2-phenylethoxy)aniline.
What is the SMILES notation for 3-chloro-2-(2,2-difluoro-2-phenylethoxy)aniline?
The canonical SMILES for 3-chloro-2-(2,2-difluoro-2-phenylethoxy)aniline is Nc1cccc(Cl)c1OCC(F)(F)c1ccccc1.
What is the InChIKey of 3-chloro-2-(2,2-difluoro-2-phenylethoxy)aniline?
The InChIKey is KDEKRZMEMOWDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF2NO/c15-11-7-4-8-12(18)13(11)19-9-14(16,17)10-5-2-1-3-6-10/h1-8H,9,18H2.
What are the key properties of 3-chloro-2-(2,2-difluoro-2-phenylethoxy)aniline?
3-chloro-2-(2,2-difluoro-2-phenylethoxy)aniline has a molecular weight of 283.71 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(2,2-difluoro-2-phenylethoxy)aniline is sourced from PubChem (CID 107716169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).