(2S)-2-[4-[3-(trifluoromethyl)phenyl]butan-2-ylamino]hexanoic acid

C17H24F3NO2 — CID 122044784

IUPAC(2S)-2-[4-[3-(trifluoromethyl)phenyl]butan-2-ylamino]hexanoic acid
SMILESCCCC[C@H](NC(C)CCc1cccc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C17H24F3NO2/c1-3-4-8-15(16(22)23)21-12(2)9-10-13-6-5-7-14(11-13)17(18,19)20/h5-7,11-12,15,21H,3-4,8-10H2,1-2H3,(H,22,23)/t12?,15-/m0/s1
InChIKeyHOXLWPKJFPJEJV-CVRLYYSRSA-N
MW331.38 g/mol
LogP4.26
Rot. Bonds9

About (2S)-2-[4-[3-(trifluoromethyl)phenyl]butan-2-ylamino]hexanoic acid

(2S)-2-[4-[3-(trifluoromethyl)phenyl]butan-2-ylamino]hexanoic acid (PubChem CID 122044784) has the molecular formula C17H24F3NO2 and a molecular weight of 331.38 g/mol. Its IUPAC name is (2S)-2-[4-[3-(trifluoromethyl)phenyl]butan-2-ylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-[3-(trifluoromethyl)phenyl]butan-2-ylamino]hexanoic acid
PubChem CID122044784
Molecular FormulaC17H24F3NO2
Molecular Weight331.38 g/mol
Exact Mass331.18
IUPAC Name(2S)-2-[4-[3-(trifluoromethyl)phenyl]butan-2-ylamino]hexanoic acid
SMILESCCCC[C@H](NC(C)CCc1cccc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C17H24F3NO2/c1-3-4-8-15(16(22)23)21-12(2)9-10-13-6-5-7-14(11-13)17(18,19)20/h5-7,11-12,15,21H,3-4,8-10H2,1-2H3,(H,22,23)/t12?,15-/m0/s1
InChIKeyHOXLWPKJFPJEJV-CVRLYYSRSA-N
XLogP4.26
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-propyl-4-[3-(trifluoromethyl)phenyl]butan-2-amine
CID 60996965
(2S)-3-phenyl-2-[4-[4-(trifluoromethyl)phenyl]butan-2-ylamino]propanoic acid
CID 122037540
2-(1-phenylpropan-2-ylamino)hexanoic acid
CID 103250487
1-[3-(trifluoromethyl)phenyl]hexan-3-ol
CID 55134975
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-(trifluoromethyl)phenyl]butanoic acid
CID 91623690
(2S)-2-[4-(2,4-difluorophenyl)butan-2-ylamino]hexanoic acid
CID 122044654
2-(4-phenylbutan-2-ylamino)butanoic acid
CID 64669361
(2S)-2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]propanoic acid
CID 70500671
N-[(2S)-4-phenylbutan-2-yl]-3-(trifluoromethyl)benzamide
CID 2521792
1-[3-(trifluoromethyl)phenyl]heptan-4-ol
CID 64513695
2-(pentan-2-ylamino)hexanoic acid
CID 103231809
(2S)-2-[[1-[3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]hexanoic acid
CID 120614850

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[3-(trifluoromethyl)phenyl]butan-2-ylamino]hexanoic acid?
The IUPAC name of (2S)-2-[4-[3-(trifluoromethyl)phenyl]butan-2-ylamino]hexanoic acid (CID 122044784) is (2S)-2-[4-[3-(trifluoromethyl)phenyl]butan-2-ylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-[4-[3-(trifluoromethyl)phenyl]butan-2-ylamino]hexanoic acid?
The canonical SMILES for (2S)-2-[4-[3-(trifluoromethyl)phenyl]butan-2-ylamino]hexanoic acid is CCCC[C@H](NC(C)CCc1cccc(C(F)(F)F)c1)C(=O)O.
What is the InChIKey of (2S)-2-[4-[3-(trifluoromethyl)phenyl]butan-2-ylamino]hexanoic acid?
The InChIKey is HOXLWPKJFPJEJV-CVRLYYSRSA-N. The full InChI is InChI=1S/C17H24F3NO2/c1-3-4-8-15(16(22)23)21-12(2)9-10-13-6-5-7-14(11-13)17(18,19)20/h5-7,11-12,15,21H,3-4,8-10H2,1-2H3,(H,22,23)/t12?,15-/m0/s1.
What are the key properties of (2S)-2-[4-[3-(trifluoromethyl)phenyl]butan-2-ylamino]hexanoic acid?
(2S)-2-[4-[3-(trifluoromethyl)phenyl]butan-2-ylamino]hexanoic acid has a molecular weight of 331.38 g/mol, XLogP of 4.26, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[3-(trifluoromethyl)phenyl]butan-2-ylamino]hexanoic acid is sourced from PubChem (CID 122044784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).