2-[3-chloro-2-(2,2-difluoro-2-phenylethoxy)phenyl]ethanamine

C16H16ClF2NO — CID 116790215

IUPAC2-[3-chloro-2-(2,2-difluoro-2-phenylethoxy)phenyl]ethanamine
SMILESNCCc1cccc(Cl)c1OCC(F)(F)c1ccccc1
InChIInChI=1S/C16H16ClF2NO/c17-14-8-4-5-12(9-10-20)15(14)21-11-16(18,19)13-6-2-1-3-7-13/h1-8H,9-11,20H2
InChIKeyPKGBTHMMPGGRQS-UHFFFAOYSA-N
MW311.76 g/mol
LogP4.01
Rot. Bonds6

About 2-[3-chloro-2-(2,2-difluoro-2-phenylethoxy)phenyl]ethanamine

2-[3-chloro-2-(2,2-difluoro-2-phenylethoxy)phenyl]ethanamine (PubChem CID 116790215) has the molecular formula C16H16ClF2NO and a molecular weight of 311.76 g/mol. Its IUPAC name is 2-[3-chloro-2-(2,2-difluoro-2-phenylethoxy)phenyl]ethanamine.

Molecular Properties

Compound Name2-[3-chloro-2-(2,2-difluoro-2-phenylethoxy)phenyl]ethanamine
PubChem CID116790215
Molecular FormulaC16H16ClF2NO
Molecular Weight311.76 g/mol
Exact Mass311.09
IUPAC Name2-[3-chloro-2-(2,2-difluoro-2-phenylethoxy)phenyl]ethanamine
SMILESNCCc1cccc(Cl)c1OCC(F)(F)c1ccccc1
InChIInChI=1S/C16H16ClF2NO/c17-14-8-4-5-12(9-10-20)15(14)21-11-16(18,19)13-6-2-1-3-7-13/h1-8H,9-11,20H2
InChIKeyPKGBTHMMPGGRQS-UHFFFAOYSA-N
XLogP4.01
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.76
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(bromomethyl)-3-chloro-2-(2,2-difluoro-2-phenylethoxy)benzene
CID 116789822
3-chloro-2-(2,2-difluoro-2-phenylethoxy)aniline
CID 107716169
2-[3-chloro-2-(3,3,3-trifluoropropoxy)phenyl]ethanamine
CID 112614997
3,5-dichloro-4-(2,2-difluoro-2-phenylethoxy)aniline
CID 116788470
2-[3-chloro-2-[(2,3-difluorophenyl)methoxy]phenyl]ethanamine
CID 115957801
1-bromo-3-(chloromethyl)-2-(2,2-difluoro-2-phenylethoxy)benzene
CID 116789802
1-chloro-3-(chloromethyl)-2-(2,2,2-trifluoroethoxy)benzene
CID 112613555
2-(bromomethyl)-1-chloro-3-(2,2-difluoro-2-phenylethoxy)benzene
CID 116789818
2-[3-chloro-2-(4-methylpentoxy)phenyl]ethanamine
CID 112615068
[3-chloro-4-(2,2-difluoro-2-phenylethoxy)phenyl]methanamine
CID 116788441
1-[2-chloro-6-(methylaminomethyl)phenoxy]-2-phenylpropan-2-ol
CID 115952355
azane;2-(2-chlorophenyl)ethanamine
CID 70087147

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-2-(2,2-difluoro-2-phenylethoxy)phenyl]ethanamine?
The IUPAC name of 2-[3-chloro-2-(2,2-difluoro-2-phenylethoxy)phenyl]ethanamine (CID 116790215) is 2-[3-chloro-2-(2,2-difluoro-2-phenylethoxy)phenyl]ethanamine.
What is the SMILES notation for 2-[3-chloro-2-(2,2-difluoro-2-phenylethoxy)phenyl]ethanamine?
The canonical SMILES for 2-[3-chloro-2-(2,2-difluoro-2-phenylethoxy)phenyl]ethanamine is NCCc1cccc(Cl)c1OCC(F)(F)c1ccccc1.
What is the InChIKey of 2-[3-chloro-2-(2,2-difluoro-2-phenylethoxy)phenyl]ethanamine?
The InChIKey is PKGBTHMMPGGRQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF2NO/c17-14-8-4-5-12(9-10-20)15(14)21-11-16(18,19)13-6-2-1-3-7-13/h1-8H,9-11,20H2.
What are the key properties of 2-[3-chloro-2-(2,2-difluoro-2-phenylethoxy)phenyl]ethanamine?
2-[3-chloro-2-(2,2-difluoro-2-phenylethoxy)phenyl]ethanamine has a molecular weight of 311.76 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-2-(2,2-difluoro-2-phenylethoxy)phenyl]ethanamine is sourced from PubChem (CID 116790215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).