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

C21H25ClFNO2 — CID 134158108

IUPAC(2S)-1-[2-(4-chlorophenoxy)-3-fluorophenoxy]-3-cyclohexylpropan-2-amine
SMILESN[C@H](COc1cccc(F)c1Oc1ccc(Cl)cc1)CC1CCCCC1
InChIInChI=1S/C21H25ClFNO2/c22-16-9-11-18(12-10-16)26-21-19(23)7-4-8-20(21)25-14-17(24)13-15-5-2-1-3-6-15/h4,7-12,15,17H,1-3,5-6,13-14,24H2/t17-/m0/s1
InChIKeyBYOSTPZTVKSJSV-KRWDZBQOSA-N
MW377.89 g/mol
LogP5.95
Rot. Bonds7

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

(2S)-1-[2-(4-chlorophenoxy)-3-fluorophenoxy]-3-cyclohexylpropan-2-amine (PubChem CID 134158108) has the molecular formula C21H25ClFNO2 and a molecular weight of 377.89 g/mol. Its IUPAC name is (2S)-1-[2-(4-chlorophenoxy)-3-fluorophenoxy]-3-cyclohexylpropan-2-amine.

Molecular Properties

Compound Name(2S)-1-[2-(4-chlorophenoxy)-3-fluorophenoxy]-3-cyclohexylpropan-2-amine
PubChem CID134158108
Molecular FormulaC21H25ClFNO2
Molecular Weight377.89 g/mol
Exact Mass377.16
IUPAC Name(2S)-1-[2-(4-chlorophenoxy)-3-fluorophenoxy]-3-cyclohexylpropan-2-amine
SMILESN[C@H](COc1cccc(F)c1Oc1ccc(Cl)cc1)CC1CCCCC1
InChIInChI=1S/C21H25ClFNO2/c22-16-9-11-18(12-10-16)26-21-19(23)7-4-8-20(21)25-14-17(24)13-15-5-2-1-3-6-15/h4,7-12,15,17H,1-3,5-6,13-14,24H2/t17-/m0/s1
InChIKeyBYOSTPZTVKSJSV-KRWDZBQOSA-N
XLogP5.95
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.89
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-2-[2-(4-chlorophenoxy)-3-fluorophenoxy]-1-phenylethanamine
CID 134158095
2-[2-(4-chlorophenoxy)-3-fluorophenoxy]acetic acid
CID 110160703
1-(3-chlorophenoxy)-3-cyclopropylpropan-2-amine
CID 105152729
1-cyclopropyl-2-(2,3-difluorophenoxy)ethanamine
CID 63905866
1-(3-chloro-4-fluorophenyl)-3-cycloheptylpropan-2-amine
CID 103042970
[2-cycloheptyl-1-(2,6-difluorophenyl)ethyl]hydrazine
CID 105308040
1-(4-chlorophenoxy)-3-cyclobutylpropan-2-ol
CID 105100781
2-cyclopentyl-1-(4-phenoxyphenyl)ethanamine
CID 45253768
1-cyclohexyl-2-(2,6-difluorophenoxy)ethanol
CID 104753752
1-cyclopentyl-3-naphthalen-1-yloxypropan-2-ol
CID 103160605
1-chloro-2-(2-chloro-3-cyclohexylpropyl)-3-fluorobenzene
CID 63517970
1-(4-chlorophenoxy)-3-(2-fluorophenyl)propan-2-amine
CID 105090089

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(4-chlorophenoxy)-3-fluorophenoxy]-3-cyclohexylpropan-2-amine?
The IUPAC name of (2S)-1-[2-(4-chlorophenoxy)-3-fluorophenoxy]-3-cyclohexylpropan-2-amine (CID 134158108) is (2S)-1-[2-(4-chlorophenoxy)-3-fluorophenoxy]-3-cyclohexylpropan-2-amine.
What is the SMILES notation for (2S)-1-[2-(4-chlorophenoxy)-3-fluorophenoxy]-3-cyclohexylpropan-2-amine?
The canonical SMILES for (2S)-1-[2-(4-chlorophenoxy)-3-fluorophenoxy]-3-cyclohexylpropan-2-amine is N[C@H](COc1cccc(F)c1Oc1ccc(Cl)cc1)CC1CCCCC1.
What is the InChIKey of (2S)-1-[2-(4-chlorophenoxy)-3-fluorophenoxy]-3-cyclohexylpropan-2-amine?
The InChIKey is BYOSTPZTVKSJSV-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H25ClFNO2/c22-16-9-11-18(12-10-16)26-21-19(23)7-4-8-20(21)25-14-17(24)13-15-5-2-1-3-6-15/h4,7-12,15,17H,1-3,5-6,13-14,24H2/t17-/m0/s1.
What are the key properties of (2S)-1-[2-(4-chlorophenoxy)-3-fluorophenoxy]-3-cyclohexylpropan-2-amine?
(2S)-1-[2-(4-chlorophenoxy)-3-fluorophenoxy]-3-cyclohexylpropan-2-amine has a molecular weight of 377.89 g/mol, XLogP of 5.95, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(4-chlorophenoxy)-3-fluorophenoxy]-3-cyclohexylpropan-2-amine is sourced from PubChem (CID 134158108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).