(2S)-1-cyclopropyl-2-[2-fluoro-4-(trifluoromethyl)phenyl]-3-(propan-2-ylamino)propan-1-one

C16H19F4NO — CID 143607312

IUPAC(2S)-1-cyclopropyl-2-[2-fluoro-4-(trifluoromethyl)phenyl]-3-(propan-2-ylamino)propan-1-one
SMILESCC(C)NC[C@@H](C(=O)C1CC1)c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C16H19F4NO/c1-9(2)21-8-13(15(22)10-3-4-10)12-6-5-11(7-14(12)17)16(18,19)20/h5-7,9-10,13,21H,3-4,8H2,1-2H3/t13-/m1/s1
InChIKeyOLUKENZGMPSIJN-CYBMUJFWSA-N
MW317.33 g/mol
LogP3.91
Rot. Bonds6

About (2S)-1-cyclopropyl-2-[2-fluoro-4-(trifluoromethyl)phenyl]-3-(propan-2-ylamino)propan-1-one

(2S)-1-cyclopropyl-2-[2-fluoro-4-(trifluoromethyl)phenyl]-3-(propan-2-ylamino)propan-1-one (PubChem CID 143607312) has the molecular formula C16H19F4NO and a molecular weight of 317.33 g/mol. Its IUPAC name is (2S)-1-cyclopropyl-2-[2-fluoro-4-(trifluoromethyl)phenyl]-3-(propan-2-ylamino)propan-1-one.

Molecular Properties

Compound Name(2S)-1-cyclopropyl-2-[2-fluoro-4-(trifluoromethyl)phenyl]-3-(propan-2-ylamino)propan-1-one
PubChem CID143607312
Molecular FormulaC16H19F4NO
Molecular Weight317.33 g/mol
Exact Mass317.14
IUPAC Name(2S)-1-cyclopropyl-2-[2-fluoro-4-(trifluoromethyl)phenyl]-3-(propan-2-ylamino)propan-1-one
SMILESCC(C)NC[C@@H](C(=O)C1CC1)c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C16H19F4NO/c1-9(2)21-8-13(15(22)10-3-4-10)12-6-5-11(7-14(12)17)16(18,19)20/h5-7,9-10,13,21H,3-4,8H2,1-2H3/t13-/m1/s1
InChIKeyOLUKENZGMPSIJN-CYBMUJFWSA-N
XLogP3.91
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.33
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-cyclopropyl-2-[2-fluoro-4-(trifluoromethyl)phenyl]-3-(propan-2-ylamino)propan-1-one?
The IUPAC name of (2S)-1-cyclopropyl-2-[2-fluoro-4-(trifluoromethyl)phenyl]-3-(propan-2-ylamino)propan-1-one (CID 143607312) is (2S)-1-cyclopropyl-2-[2-fluoro-4-(trifluoromethyl)phenyl]-3-(propan-2-ylamino)propan-1-one.
What is the SMILES notation for (2S)-1-cyclopropyl-2-[2-fluoro-4-(trifluoromethyl)phenyl]-3-(propan-2-ylamino)propan-1-one?
The canonical SMILES for (2S)-1-cyclopropyl-2-[2-fluoro-4-(trifluoromethyl)phenyl]-3-(propan-2-ylamino)propan-1-one is CC(C)NC[C@@H](C(=O)C1CC1)c1ccc(C(F)(F)F)cc1F.
What is the InChIKey of (2S)-1-cyclopropyl-2-[2-fluoro-4-(trifluoromethyl)phenyl]-3-(propan-2-ylamino)propan-1-one?
The InChIKey is OLUKENZGMPSIJN-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H19F4NO/c1-9(2)21-8-13(15(22)10-3-4-10)12-6-5-11(7-14(12)17)16(18,19)20/h5-7,9-10,13,21H,3-4,8H2,1-2H3/t13-/m1/s1.
What are the key properties of (2S)-1-cyclopropyl-2-[2-fluoro-4-(trifluoromethyl)phenyl]-3-(propan-2-ylamino)propan-1-one?
(2S)-1-cyclopropyl-2-[2-fluoro-4-(trifluoromethyl)phenyl]-3-(propan-2-ylamino)propan-1-one has a molecular weight of 317.33 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-cyclopropyl-2-[2-fluoro-4-(trifluoromethyl)phenyl]-3-(propan-2-ylamino)propan-1-one is sourced from PubChem (CID 143607312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).