(2S)-N-[(R)-(4-chloro-3-fluorophenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-methoxypropan-2-amine

C14H17ClFN3O2 — CID 99855709

IUPAC(2S)-N-[(R)-(4-chloro-3-fluorophenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-methoxypropan-2-amine
SMILESCOC[C@H](C)N[C@H](c1ccc(Cl)c(F)c1)c1noc(C)n1
InChIInChI=1S/C14H17ClFN3O2/c1-8(7-20-3)17-13(14-18-9(2)21-19-14)10-4-5-11(15)12(16)6-10/h4-6,8,13,17H,7H2,1-3H3/t8-,13+/m0/s1
InChIKeyDMAJMAKBKSOHLH-ISVAXAHUSA-N
MW313.76 g/mol
LogP2.88
Rot. Bonds6

About (2S)-N-[(R)-(4-chloro-3-fluorophenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-methoxypropan-2-amine

(2S)-N-[(R)-(4-chloro-3-fluorophenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-methoxypropan-2-amine (PubChem CID 99855709) has the molecular formula C14H17ClFN3O2 and a molecular weight of 313.76 g/mol. Its IUPAC name is (2S)-N-[(R)-(4-chloro-3-fluorophenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-methoxypropan-2-amine.

Molecular Properties

Compound Name(2S)-N-[(R)-(4-chloro-3-fluorophenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-methoxypropan-2-amine
PubChem CID99855709
Molecular FormulaC14H17ClFN3O2
Molecular Weight313.76 g/mol
Exact Mass313.10
IUPAC Name(2S)-N-[(R)-(4-chloro-3-fluorophenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-methoxypropan-2-amine
SMILESCOC[C@H](C)N[C@H](c1ccc(Cl)c(F)c1)c1noc(C)n1
InChIInChI=1S/C14H17ClFN3O2/c1-8(7-20-3)17-13(14-18-9(2)21-19-14)10-4-5-11(15)12(16)6-10/h4-6,8,13,17H,7H2,1-3H3/t8-,13+/m0/s1
InChIKeyDMAJMAKBKSOHLH-ISVAXAHUSA-N
XLogP2.88
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.76
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-N-[(R)-(4-chloro-3-fluorophenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-methoxypropan-2-amine with MolForge

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Related Compounds

(2R)-2-(4-chloro-3-fluorophenyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]ethanol
CID 97158414
N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-1-methoxypropan-2-amine
CID 103711036
N-[1-(3,4-dichlorophenyl)ethyl]-1-methoxypropan-2-amine
CID 43191934
N-[1-(4-chloro-3-fluorophenyl)ethyl]-1-(3-fluoro-4-methylphenyl)ethanamine
CID 83057829
N-[1-(4-fluoro-3-methylphenyl)ethyl]-1-methoxypropan-2-amine
CID 115683511
1-(4-chloro-3-fluorophenyl)-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]ethanamine
CID 103901634
1-(4-chloro-3-fluorophenyl)-1-(3,4-dichlorophenyl)-N-methylmethanamine
CID 107991696
3-(4-chloro-3-fluorophenyl)-5-methyl-1,2,4-oxadiazole
CID 170771267
1-(3-fluoro-4-methoxyphenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]ethanamine
CID 103912882
2-[tert-butyl(dimethyl)silyl]oxy-1-(4-chloro-3-fluorophenyl)ethanamine
CID 146156914
2-chloro-1-fluoro-4-(1-methoxypropan-2-yl)benzene
CID 130178989
N-[(4-chlorophenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 84594034

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(R)-(4-chloro-3-fluorophenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-methoxypropan-2-amine?
The IUPAC name of (2S)-N-[(R)-(4-chloro-3-fluorophenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-methoxypropan-2-amine (CID 99855709) is (2S)-N-[(R)-(4-chloro-3-fluorophenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-methoxypropan-2-amine.
What is the SMILES notation for (2S)-N-[(R)-(4-chloro-3-fluorophenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-methoxypropan-2-amine?
The canonical SMILES for (2S)-N-[(R)-(4-chloro-3-fluorophenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-methoxypropan-2-amine is COC[C@H](C)N[C@H](c1ccc(Cl)c(F)c1)c1noc(C)n1.
What is the InChIKey of (2S)-N-[(R)-(4-chloro-3-fluorophenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-methoxypropan-2-amine?
The InChIKey is DMAJMAKBKSOHLH-ISVAXAHUSA-N. The full InChI is InChI=1S/C14H17ClFN3O2/c1-8(7-20-3)17-13(14-18-9(2)21-19-14)10-4-5-11(15)12(16)6-10/h4-6,8,13,17H,7H2,1-3H3/t8-,13+/m0/s1.
What are the key properties of (2S)-N-[(R)-(4-chloro-3-fluorophenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-methoxypropan-2-amine?
(2S)-N-[(R)-(4-chloro-3-fluorophenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-methoxypropan-2-amine has a molecular weight of 313.76 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(R)-(4-chloro-3-fluorophenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-methoxypropan-2-amine is sourced from PubChem (CID 99855709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).