(2S,3S,4S)-2-methyl-3-[(E)-2-phenylethenyl]-4-(trifluoromethyl)hexanoic acid

C16H19F3O2 — CID 102104357

IUPAC(2S,3S,4S)-2-methyl-3-[(E)-2-phenylethenyl]-4-(trifluoromethyl)hexanoic acid
SMILESCC[C@@H]([C@@H](/C=C/c1ccccc1)[C@H](C)C(=O)O)C(F)(F)F
InChIInChI=1S/C16H19F3O2/c1-3-14(16(17,18)19)13(11(2)15(20)21)10-9-12-7-5-4-6-8-12/h4-11,13-14H,3H2,1-2H3,(H,20,21)/b10-9+/t11-,13-,14-/m0/s1
InChIKeyZJRSARPYRIWIAU-FCTJLWJXSA-N
MW300.32 g/mol
LogP4.63
Rot. Bonds6

About (2S,3S,4S)-2-methyl-3-[(E)-2-phenylethenyl]-4-(trifluoromethyl)hexanoic acid

(2S,3S,4S)-2-methyl-3-[(E)-2-phenylethenyl]-4-(trifluoromethyl)hexanoic acid (PubChem CID 102104357) has the molecular formula C16H19F3O2 and a molecular weight of 300.32 g/mol. Its IUPAC name is (2S,3S,4S)-2-methyl-3-[(E)-2-phenylethenyl]-4-(trifluoromethyl)hexanoic acid.

Molecular Properties

Compound Name(2S,3S,4S)-2-methyl-3-[(E)-2-phenylethenyl]-4-(trifluoromethyl)hexanoic acid
PubChem CID102104357
Molecular FormulaC16H19F3O2
Molecular Weight300.32 g/mol
Exact Mass300.13
IUPAC Name(2S,3S,4S)-2-methyl-3-[(E)-2-phenylethenyl]-4-(trifluoromethyl)hexanoic acid
SMILESCC[C@@H]([C@@H](/C=C/c1ccccc1)[C@H](C)C(=O)O)C(F)(F)F
InChIInChI=1S/C16H19F3O2/c1-3-14(16(17,18)19)13(11(2)15(20)21)10-9-12-7-5-4-6-8-12/h4-11,13-14H,3H2,1-2H3,(H,20,21)/b10-9+/t11-,13-,14-/m0/s1
InChIKeyZJRSARPYRIWIAU-FCTJLWJXSA-N
XLogP4.63
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(E)-3-amino-2-methyl-5-phenylpent-4-enoic acid
CID 18957413
(E,4R,5S)-5-hydroxy-4-methyl-7-phenylhept-6-en-3-one
CID 12031058
2-ethyl-4-(4-phenylphenyl)but-3-enoic acid
CID 70478467
(E,3S)-1-phenylpent-1-en-3-ol
CID 10654561
ethyl (E,2R,3R)-2-acetyl-2-fluoro-3-methyl-5-phenylpent-4-enoate
CID 102471768
(E)-1,5-diphenyl-3-(trifluoromethyl)pent-4-en-1-one
CID 102234820
1-O-[(E)-3-phenylprop-2-enyl] 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate
CID 91732417
methyl (E)-2-ethyl-4-phenylbut-3-enoate
CID 23244812
(E,2R,3R)-N,N-diethyl-2-fluoro-3-hydroxy-5-phenyl-2-(trifluoromethyl)pent-4-enamide
CID 14594607
(2S)-2-ethyl-4-phenylbut-3-en-1-ol
CID 71353215
(Z)-2-methyl-4-phenylbut-3-enethioic S-acid
CID 118703780
2-[(E)-1-hydroxy-3-phenylprop-2-enyl]octanoic acid
CID 146374482

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-2-methyl-3-[(E)-2-phenylethenyl]-4-(trifluoromethyl)hexanoic acid?
The IUPAC name of (2S,3S,4S)-2-methyl-3-[(E)-2-phenylethenyl]-4-(trifluoromethyl)hexanoic acid (CID 102104357) is (2S,3S,4S)-2-methyl-3-[(E)-2-phenylethenyl]-4-(trifluoromethyl)hexanoic acid.
What is the SMILES notation for (2S,3S,4S)-2-methyl-3-[(E)-2-phenylethenyl]-4-(trifluoromethyl)hexanoic acid?
The canonical SMILES for (2S,3S,4S)-2-methyl-3-[(E)-2-phenylethenyl]-4-(trifluoromethyl)hexanoic acid is CC[C@@H]([C@@H](/C=C/c1ccccc1)[C@H](C)C(=O)O)C(F)(F)F.
What is the InChIKey of (2S,3S,4S)-2-methyl-3-[(E)-2-phenylethenyl]-4-(trifluoromethyl)hexanoic acid?
The InChIKey is ZJRSARPYRIWIAU-FCTJLWJXSA-N. The full InChI is InChI=1S/C16H19F3O2/c1-3-14(16(17,18)19)13(11(2)15(20)21)10-9-12-7-5-4-6-8-12/h4-11,13-14H,3H2,1-2H3,(H,20,21)/b10-9+/t11-,13-,14-/m0/s1.
What are the key properties of (2S,3S,4S)-2-methyl-3-[(E)-2-phenylethenyl]-4-(trifluoromethyl)hexanoic acid?
(2S,3S,4S)-2-methyl-3-[(E)-2-phenylethenyl]-4-(trifluoromethyl)hexanoic acid has a molecular weight of 300.32 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-2-methyl-3-[(E)-2-phenylethenyl]-4-(trifluoromethyl)hexanoic acid is sourced from PubChem (CID 102104357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).