(2S)-1-(4-chlorophenoxy)-3-[(2-fluorophenyl)methyl-(3-methylbutyl)amino]propan-2-ol

C21H27ClFNO2 — CID 93147028

IUPAC(2S)-1-(4-chlorophenoxy)-3-[(2-fluorophenyl)methyl-(3-methylbutyl)amino]propan-2-ol
SMILESCC(C)CCN(Cc1ccccc1F)C[C@H](O)COc1ccc(Cl)cc1
InChIInChI=1S/C21H27ClFNO2/c1-16(2)11-12-24(13-17-5-3-4-6-21(17)23)14-19(25)15-26-20-9-7-18(22)8-10-20/h3-10,16,19,25H,11-15H2,1-2H3/t19-/m0/s1
InChIKeyCTMUPZCITTVMFQ-IBGZPJMESA-N
MW379.90 g/mol
LogP4.77
Rot. Bonds10

About (2S)-1-(4-chlorophenoxy)-3-[(2-fluorophenyl)methyl-(3-methylbutyl)amino]propan-2-ol

(2S)-1-(4-chlorophenoxy)-3-[(2-fluorophenyl)methyl-(3-methylbutyl)amino]propan-2-ol (PubChem CID 93147028) has the molecular formula C21H27ClFNO2 and a molecular weight of 379.90 g/mol. Its IUPAC name is (2S)-1-(4-chlorophenoxy)-3-[(2-fluorophenyl)methyl-(3-methylbutyl)amino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(4-chlorophenoxy)-3-[(2-fluorophenyl)methyl-(3-methylbutyl)amino]propan-2-ol
PubChem CID93147028
Molecular FormulaC21H27ClFNO2
Molecular Weight379.90 g/mol
Exact Mass379.17
IUPAC Name(2S)-1-(4-chlorophenoxy)-3-[(2-fluorophenyl)methyl-(3-methylbutyl)amino]propan-2-ol
SMILESCC(C)CCN(Cc1ccccc1F)C[C@H](O)COc1ccc(Cl)cc1
InChIInChI=1S/C21H27ClFNO2/c1-16(2)11-12-24(13-17-5-3-4-6-21(17)23)14-19(25)15-26-20-9-7-18(22)8-10-20/h3-10,16,19,25H,11-15H2,1-2H3/t19-/m0/s1
InChIKeyCTMUPZCITTVMFQ-IBGZPJMESA-N
XLogP4.77
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.90
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-1-(4-chlorophenoxy)-3-[(2-fluorophenyl)methyl-(3-methylbutyl)amino]propan-2-ol with MolForge

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Related Compounds

(2R)-1-[(2-fluorophenyl)methyl-(3-methoxypropyl)amino]-3-phenoxypropan-2-ol
CID 93147109
(2S)-1-[benzyl(2-methylpropyl)amino]-3-(4-chlorophenoxy)propan-2-ol
CID 93161416
(2S)-1-(4-chlorophenoxy)-3-[(3,4-dimethoxyphenyl)methyl-(3-methylbutyl)amino]propan-2-ol
CID 93161148
(2R)-1-[(2-fluorophenyl)methyl-propan-2-ylamino]-3-phenoxypropan-2-ol
CID 93164345
2-[(2-fluorophenyl)methyl-(3-methylbutyl)amino]-1-phenylethanol
CID 42836977
1-[benzyl-[(2-methoxyphenyl)methyl]amino]-3-(4-chlorophenoxy)propan-2-ol
CID 46007695
1-[(2-fluorophenyl)methyl-(2-methoxyethyl)amino]-3-propan-2-yloxypropan-2-ol
CID 24712861
(2R)-1-[(2-fluorophenyl)methyl-(2-methoxyethyl)amino]-3-propan-2-yloxypropan-2-ol
CID 93161184
3-[(2-fluorophenyl)methyl-(3-methylbutyl)amino]-2-methylpropanoic acid
CID 82327791
4-[3-[(2-fluorophenyl)methyl-methylamino]-2-hydroxypropoxy]benzonitrile
CID 51160367
1-(4-chlorophenoxy)-3-[(2,3-dimethoxyphenyl)methyl-(3-methoxypropyl)amino]propan-2-ol
CID 46007052
1-(4-chlorophenoxy)-3-[(2-fluorophenyl)methylamino]propan-2-ol
CID 60632821

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-chlorophenoxy)-3-[(2-fluorophenyl)methyl-(3-methylbutyl)amino]propan-2-ol?
The IUPAC name of (2S)-1-(4-chlorophenoxy)-3-[(2-fluorophenyl)methyl-(3-methylbutyl)amino]propan-2-ol (CID 93147028) is (2S)-1-(4-chlorophenoxy)-3-[(2-fluorophenyl)methyl-(3-methylbutyl)amino]propan-2-ol.
What is the SMILES notation for (2S)-1-(4-chlorophenoxy)-3-[(2-fluorophenyl)methyl-(3-methylbutyl)amino]propan-2-ol?
The canonical SMILES for (2S)-1-(4-chlorophenoxy)-3-[(2-fluorophenyl)methyl-(3-methylbutyl)amino]propan-2-ol is CC(C)CCN(Cc1ccccc1F)C[C@H](O)COc1ccc(Cl)cc1.
What is the InChIKey of (2S)-1-(4-chlorophenoxy)-3-[(2-fluorophenyl)methyl-(3-methylbutyl)amino]propan-2-ol?
The InChIKey is CTMUPZCITTVMFQ-IBGZPJMESA-N. The full InChI is InChI=1S/C21H27ClFNO2/c1-16(2)11-12-24(13-17-5-3-4-6-21(17)23)14-19(25)15-26-20-9-7-18(22)8-10-20/h3-10,16,19,25H,11-15H2,1-2H3/t19-/m0/s1.
What are the key properties of (2S)-1-(4-chlorophenoxy)-3-[(2-fluorophenyl)methyl-(3-methylbutyl)amino]propan-2-ol?
(2S)-1-(4-chlorophenoxy)-3-[(2-fluorophenyl)methyl-(3-methylbutyl)amino]propan-2-ol has a molecular weight of 379.90 g/mol, XLogP of 4.77, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-chlorophenoxy)-3-[(2-fluorophenyl)methyl-(3-methylbutyl)amino]propan-2-ol is sourced from PubChem (CID 93147028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).