tert-butyl-[(1S)-1-[2-fluoro-4-(2-fluoropropan-2-yl)phenyl]ethyl]carbamic acid

C16H23F2NO2 — CID 122509272

IUPACtert-butyl-[(1S)-1-[2-fluoro-4-(2-fluoropropan-2-yl)phenyl]ethyl]carbamic acid
SMILESC[C@@H](c1ccc(C(C)(C)F)cc1F)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C16H23F2NO2/c1-10(19(14(20)21)15(2,3)4)12-8-7-11(9-13(12)17)16(5,6)18/h7-10H,1-6H3,(H,20,21)/t10-/m0/s1
InChIKeyKLZHFYGEDHWSFW-JTQLQIEISA-N
MW299.36 g/mol
LogP4.87
Rot. Bonds3

About tert-butyl-[(1S)-1-[2-fluoro-4-(2-fluoropropan-2-yl)phenyl]ethyl]carbamic acid

tert-butyl-[(1S)-1-[2-fluoro-4-(2-fluoropropan-2-yl)phenyl]ethyl]carbamic acid (PubChem CID 122509272) has the molecular formula C16H23F2NO2 and a molecular weight of 299.36 g/mol. Its IUPAC name is tert-butyl-[(1S)-1-[2-fluoro-4-(2-fluoropropan-2-yl)phenyl]ethyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(1S)-1-[2-fluoro-4-(2-fluoropropan-2-yl)phenyl]ethyl]carbamic acid
PubChem CID122509272
Molecular FormulaC16H23F2NO2
Molecular Weight299.36 g/mol
Exact Mass299.17
IUPAC Nametert-butyl-[(1S)-1-[2-fluoro-4-(2-fluoropropan-2-yl)phenyl]ethyl]carbamic acid
SMILESC[C@@H](c1ccc(C(C)(C)F)cc1F)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C16H23F2NO2/c1-10(19(14(20)21)15(2,3)4)12-8-7-11(9-13(12)17)16(5,6)18/h7-10H,1-6H3,(H,20,21)/t10-/m0/s1
InChIKeyKLZHFYGEDHWSFW-JTQLQIEISA-N
XLogP4.87
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1S)-1-[2-fluoro-4-(2-fluoropropan-2-yl)phenyl]ethyl]carbamic acid?
The IUPAC name of tert-butyl-[(1S)-1-[2-fluoro-4-(2-fluoropropan-2-yl)phenyl]ethyl]carbamic acid (CID 122509272) is tert-butyl-[(1S)-1-[2-fluoro-4-(2-fluoropropan-2-yl)phenyl]ethyl]carbamic acid.
What is the SMILES notation for tert-butyl-[(1S)-1-[2-fluoro-4-(2-fluoropropan-2-yl)phenyl]ethyl]carbamic acid?
The canonical SMILES for tert-butyl-[(1S)-1-[2-fluoro-4-(2-fluoropropan-2-yl)phenyl]ethyl]carbamic acid is C[C@@H](c1ccc(C(C)(C)F)cc1F)N(C(=O)O)C(C)(C)C.
What is the InChIKey of tert-butyl-[(1S)-1-[2-fluoro-4-(2-fluoropropan-2-yl)phenyl]ethyl]carbamic acid?
The InChIKey is KLZHFYGEDHWSFW-JTQLQIEISA-N. The full InChI is InChI=1S/C16H23F2NO2/c1-10(19(14(20)21)15(2,3)4)12-8-7-11(9-13(12)17)16(5,6)18/h7-10H,1-6H3,(H,20,21)/t10-/m0/s1.
What are the key properties of tert-butyl-[(1S)-1-[2-fluoro-4-(2-fluoropropan-2-yl)phenyl]ethyl]carbamic acid?
tert-butyl-[(1S)-1-[2-fluoro-4-(2-fluoropropan-2-yl)phenyl]ethyl]carbamic acid has a molecular weight of 299.36 g/mol, XLogP of 4.87, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1S)-1-[2-fluoro-4-(2-fluoropropan-2-yl)phenyl]ethyl]carbamic acid is sourced from PubChem (CID 122509272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).