(2S)-2-[[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]amino]-4-methylpentanoic acid

C14H16Cl2F3NO2 — CID 162671062

IUPAC(2S)-2-[[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(c1cc(Cl)cc(Cl)c1)C(F)(F)F)C(=O)O
InChIInChI=1S/C14H16Cl2F3NO2/c1-7(2)3-11(13(21)22)20-12(14(17,18)19)8-4-9(15)6-10(16)5-8/h4-7,11-12,20H,3H2,1-2H3,(H,21,22)/t11-,12?/m0/s1
InChIKeyAEMSIGHGSFJCRJ-PXYINDEMSA-N
MW358.19 g/mol
LogP4.69
Rot. Bonds6

About (2S)-2-[[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]amino]-4-methylpentanoic acid

(2S)-2-[[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]amino]-4-methylpentanoic acid (PubChem CID 162671062) has the molecular formula C14H16Cl2F3NO2 and a molecular weight of 358.19 g/mol. Its IUPAC name is (2S)-2-[[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]amino]-4-methylpentanoic acid
PubChem CID162671062
Molecular FormulaC14H16Cl2F3NO2
Molecular Weight358.19 g/mol
Exact Mass357.05
IUPAC Name(2S)-2-[[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(c1cc(Cl)cc(Cl)c1)C(F)(F)F)C(=O)O
InChIInChI=1S/C14H16Cl2F3NO2/c1-7(2)3-11(13(21)22)20-12(14(17,18)19)8-4-9(15)6-10(16)5-8/h4-7,11-12,20H,3H2,1-2H3,(H,21,22)/t11-,12?/m0/s1
InChIKeyAEMSIGHGSFJCRJ-PXYINDEMSA-N
XLogP4.69
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.19
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]amino]-4-methylpentanoic acid (CID 162671062) is (2S)-2-[[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(c1cc(Cl)cc(Cl)c1)C(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-2-[[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]amino]-4-methylpentanoic acid?
The InChIKey is AEMSIGHGSFJCRJ-PXYINDEMSA-N. The full InChI is InChI=1S/C14H16Cl2F3NO2/c1-7(2)3-11(13(21)22)20-12(14(17,18)19)8-4-9(15)6-10(16)5-8/h4-7,11-12,20H,3H2,1-2H3,(H,21,22)/t11-,12?/m0/s1.
What are the key properties of (2S)-2-[[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]amino]-4-methylpentanoic acid?
(2S)-2-[[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]amino]-4-methylpentanoic acid has a molecular weight of 358.19 g/mol, XLogP of 4.69, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 162671062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).