(2R,3S)-3-(tert-butylcarbamoyl)-6,6,6-trifluoro-2-(3-fluoropropyl)hexanoic acid

C14H23F4NO3 — CID 118411540

IUPAC(2R,3S)-3-(tert-butylcarbamoyl)-6,6,6-trifluoro-2-(3-fluoropropyl)hexanoic acid
SMILESCC(C)(C)NC(=O)C(CCC(F)(F)F)[C@@H](CCCF)C(=O)O
InChIInChI=1S/C14H23F4NO3/c1-13(2,3)19-11(20)9(6-7-14(16,17)18)10(12(21)22)5-4-8-15/h9-10H,4-8H2,1-3H3,(H,19,20)(H,21,22)/t9?,10-/m1/s1
InChIKeyUYTDEDPYPXDGRN-QVDQXJPCSA-N
MW329.33 g/mol
LogP3.31
Rot. Bonds8

About (2R,3S)-3-(tert-butylcarbamoyl)-6,6,6-trifluoro-2-(3-fluoropropyl)hexanoic acid

(2R,3S)-3-(tert-butylcarbamoyl)-6,6,6-trifluoro-2-(3-fluoropropyl)hexanoic acid (PubChem CID 118411540) has the molecular formula C14H23F4NO3 and a molecular weight of 329.33 g/mol. Its IUPAC name is (2R,3S)-3-(tert-butylcarbamoyl)-6,6,6-trifluoro-2-(3-fluoropropyl)hexanoic acid.

Molecular Properties

Compound Name(2R,3S)-3-(tert-butylcarbamoyl)-6,6,6-trifluoro-2-(3-fluoropropyl)hexanoic acid
PubChem CID118411540
Molecular FormulaC14H23F4NO3
Molecular Weight329.33 g/mol
Exact Mass329.16
IUPAC Name(2R,3S)-3-(tert-butylcarbamoyl)-6,6,6-trifluoro-2-(3-fluoropropyl)hexanoic acid
SMILESCC(C)(C)NC(=O)C(CCC(F)(F)F)[C@@H](CCCF)C(=O)O
InChIInChI=1S/C14H23F4NO3/c1-13(2,3)19-11(20)9(6-7-14(16,17)18)10(12(21)22)5-4-8-15/h9-10H,4-8H2,1-3H3,(H,19,20)(H,21,22)/t9?,10-/m1/s1
InChIKeyUYTDEDPYPXDGRN-QVDQXJPCSA-N
XLogP3.31
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.33
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R,3R)-7,7,7-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4,4,4-trifluorobutyl)heptanoic acid
CID 154451126
2-tert-butyl-6,6,6-trifluorohexanoic acid
CID 83137658
3,3-dimethyl-2-(5,5,5-trifluoropentylcarbamoyl)butanoic acid
CID 116537377
6,6,6-trifluoro-2-methoxycarbonylhexanoic acid
CID 103973338
2-[(6,6,6-trifluoro-2-propylhexanoyl)amino]propanoic acid
CID 56985271
7,7,7-trifluoro-2-propylheptanoic acid
CID 15512433
(2S)-2,4-diamino-N-tert-butylbutanamide
CID 164800248
7,7,7-trifluoro-3-propan-2-ylheptan-2-one
CID 115514587
(2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(3,3,3-trifluoropropyl)hex-5-enoic acid
CID 90080059
8,8,8-trifluoro-2-propyloctanoic acid
CID 15512431
N-tert-butyl-2-fluoropropanamide
CID 167699160
10-fluoro-2-hexyldecanoic acid
CID 172556963

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-(tert-butylcarbamoyl)-6,6,6-trifluoro-2-(3-fluoropropyl)hexanoic acid?
The IUPAC name of (2R,3S)-3-(tert-butylcarbamoyl)-6,6,6-trifluoro-2-(3-fluoropropyl)hexanoic acid (CID 118411540) is (2R,3S)-3-(tert-butylcarbamoyl)-6,6,6-trifluoro-2-(3-fluoropropyl)hexanoic acid.
What is the SMILES notation for (2R,3S)-3-(tert-butylcarbamoyl)-6,6,6-trifluoro-2-(3-fluoropropyl)hexanoic acid?
The canonical SMILES for (2R,3S)-3-(tert-butylcarbamoyl)-6,6,6-trifluoro-2-(3-fluoropropyl)hexanoic acid is CC(C)(C)NC(=O)C(CCC(F)(F)F)[C@@H](CCCF)C(=O)O.
What is the InChIKey of (2R,3S)-3-(tert-butylcarbamoyl)-6,6,6-trifluoro-2-(3-fluoropropyl)hexanoic acid?
The InChIKey is UYTDEDPYPXDGRN-QVDQXJPCSA-N. The full InChI is InChI=1S/C14H23F4NO3/c1-13(2,3)19-11(20)9(6-7-14(16,17)18)10(12(21)22)5-4-8-15/h9-10H,4-8H2,1-3H3,(H,19,20)(H,21,22)/t9?,10-/m1/s1.
What are the key properties of (2R,3S)-3-(tert-butylcarbamoyl)-6,6,6-trifluoro-2-(3-fluoropropyl)hexanoic acid?
(2R,3S)-3-(tert-butylcarbamoyl)-6,6,6-trifluoro-2-(3-fluoropropyl)hexanoic acid has a molecular weight of 329.33 g/mol, XLogP of 3.31, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-(tert-butylcarbamoyl)-6,6,6-trifluoro-2-(3-fluoropropyl)hexanoic acid is sourced from PubChem (CID 118411540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).