(1S)-2-[2-(4-chlorophenoxy)-3-fluorophenoxy]-1-phenylethanamine

C20H17ClFNO2 — CID 134158095

IUPAC(1S)-2-[2-(4-chlorophenoxy)-3-fluorophenoxy]-1-phenylethanamine
SMILESN[C@H](COc1cccc(F)c1Oc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C20H17ClFNO2/c21-15-9-11-16(12-10-15)25-20-17(22)7-4-8-19(20)24-13-18(23)14-5-2-1-3-6-14/h1-12,18H,13,23H2/t18-/m1/s1
InChIKeyVAEYACTZFMBKNG-GOSISDBHSA-N
MW357.81 g/mol
LogP5.35
Rot. Bonds6

About (1S)-2-[2-(4-chlorophenoxy)-3-fluorophenoxy]-1-phenylethanamine

(1S)-2-[2-(4-chlorophenoxy)-3-fluorophenoxy]-1-phenylethanamine (PubChem CID 134158095) has the molecular formula C20H17ClFNO2 and a molecular weight of 357.81 g/mol. Its IUPAC name is (1S)-2-[2-(4-chlorophenoxy)-3-fluorophenoxy]-1-phenylethanamine.

Molecular Properties

Compound Name(1S)-2-[2-(4-chlorophenoxy)-3-fluorophenoxy]-1-phenylethanamine
PubChem CID134158095
Molecular FormulaC20H17ClFNO2
Molecular Weight357.81 g/mol
Exact Mass357.09
IUPAC Name(1S)-2-[2-(4-chlorophenoxy)-3-fluorophenoxy]-1-phenylethanamine
SMILESN[C@H](COc1cccc(F)c1Oc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C20H17ClFNO2/c21-15-9-11-16(12-10-15)25-20-17(22)7-4-8-19(20)24-13-18(23)14-5-2-1-3-6-14/h1-12,18H,13,23H2/t18-/m1/s1
InChIKeyVAEYACTZFMBKNG-GOSISDBHSA-N
XLogP5.35
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.81
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-fluorophenoxy)-1-phenylethanamine
CID 16782769
(2S)-1-[2-(4-chlorophenoxy)-3-fluorophenoxy]-3-cyclohexylpropan-2-amine
CID 134158108
2-[2-(4-chlorophenoxy)-3-fluorophenoxy]acetic acid
CID 110160703
2-(3,4-difluorophenoxy)-1-phenylethanamine
CID 63772754
2-(2-fluorophenoxy)-1-(4-fluorophenyl)ethanamine
CID 16784701
2-(2-fluorophenoxy)-1-(3-fluorophenyl)ethanamine
CID 18070424
N-[(2S)-1-[2-(4-chlorophenoxy)-3-fluorophenoxy]-4-methylpentan-2-yl]methanesulfonamide
CID 134158100
2-(4-bromo-3-fluorophenoxy)-1-phenylethanamine
CID 65203757
2-(5-bromo-2-fluorophenoxy)-1-phenylethanamine
CID 114673476
1-(3-chlorophenyl)-2-[2-(trifluoromethyl)phenoxy]ethanamine
CID 117242628
(1S)-2-(2-methylphenoxy)-1-phenylethanamine;hydrochloride
CID 164614673
1-(4-fluorophenyl)-2-phenoxyethanamine;hydrochloride
CID 138991019

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[2-(4-chlorophenoxy)-3-fluorophenoxy]-1-phenylethanamine?
The IUPAC name of (1S)-2-[2-(4-chlorophenoxy)-3-fluorophenoxy]-1-phenylethanamine (CID 134158095) is (1S)-2-[2-(4-chlorophenoxy)-3-fluorophenoxy]-1-phenylethanamine.
What is the SMILES notation for (1S)-2-[2-(4-chlorophenoxy)-3-fluorophenoxy]-1-phenylethanamine?
The canonical SMILES for (1S)-2-[2-(4-chlorophenoxy)-3-fluorophenoxy]-1-phenylethanamine is N[C@H](COc1cccc(F)c1Oc1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of (1S)-2-[2-(4-chlorophenoxy)-3-fluorophenoxy]-1-phenylethanamine?
The InChIKey is VAEYACTZFMBKNG-GOSISDBHSA-N. The full InChI is InChI=1S/C20H17ClFNO2/c21-15-9-11-16(12-10-15)25-20-17(22)7-4-8-19(20)24-13-18(23)14-5-2-1-3-6-14/h1-12,18H,13,23H2/t18-/m1/s1.
What are the key properties of (1S)-2-[2-(4-chlorophenoxy)-3-fluorophenoxy]-1-phenylethanamine?
(1S)-2-[2-(4-chlorophenoxy)-3-fluorophenoxy]-1-phenylethanamine has a molecular weight of 357.81 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[2-(4-chlorophenoxy)-3-fluorophenoxy]-1-phenylethanamine is sourced from PubChem (CID 134158095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).