3-[N-[(2S)-butan-2-yl]-4-isocyano-3-(trifluoromethyl)anilino]propan-1-ol

C15H19F3N2O — CID 58668757

IUPAC3-[N-[(2S)-butan-2-yl]-4-isocyano-3-(trifluoromethyl)anilino]propan-1-ol
SMILES[C-]#[N+]c1ccc(N(CCCO)[C@@H](C)CC)cc1C(F)(F)F
InChIInChI=1S/C15H19F3N2O/c1-4-11(2)20(8-5-9-21)12-6-7-14(19-3)13(10-12)15(16,17)18/h6-7,10-11,21H,4-5,8-9H2,1-2H3/t11-/m0/s1
InChIKeyZRUYVYOYWVPEEW-NSHDSACASA-N
MW300.32 g/mol
LogP4.24
Rot. Bonds6

About 3-[N-[(2S)-butan-2-yl]-4-isocyano-3-(trifluoromethyl)anilino]propan-1-ol

3-[N-[(2S)-butan-2-yl]-4-isocyano-3-(trifluoromethyl)anilino]propan-1-ol (PubChem CID 58668757) has the molecular formula C15H19F3N2O and a molecular weight of 300.32 g/mol. Its IUPAC name is 3-[N-[(2S)-butan-2-yl]-4-isocyano-3-(trifluoromethyl)anilino]propan-1-ol.

Molecular Properties

Compound Name3-[N-[(2S)-butan-2-yl]-4-isocyano-3-(trifluoromethyl)anilino]propan-1-ol
PubChem CID58668757
Molecular FormulaC15H19F3N2O
Molecular Weight300.32 g/mol
Exact Mass300.14
IUPAC Name3-[N-[(2S)-butan-2-yl]-4-isocyano-3-(trifluoromethyl)anilino]propan-1-ol
SMILES[C-]#[N+]c1ccc(N(CCCO)[C@@H](C)CC)cc1C(F)(F)F
InChIInChI=1S/C15H19F3N2O/c1-4-11(2)20(8-5-9-21)12-6-7-14(19-3)13(10-12)15(16,17)18/h6-7,10-11,21H,4-5,8-9H2,1-2H3/t11-/m0/s1
InChIKeyZRUYVYOYWVPEEW-NSHDSACASA-N
XLogP4.24
TPSA27.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[N-[(2S)-butan-2-yl]-4-isocyano-3-(trifluoromethyl)anilino]propan-1-ol?
The IUPAC name of 3-[N-[(2S)-butan-2-yl]-4-isocyano-3-(trifluoromethyl)anilino]propan-1-ol (CID 58668757) is 3-[N-[(2S)-butan-2-yl]-4-isocyano-3-(trifluoromethyl)anilino]propan-1-ol.
What is the SMILES notation for 3-[N-[(2S)-butan-2-yl]-4-isocyano-3-(trifluoromethyl)anilino]propan-1-ol?
The canonical SMILES for 3-[N-[(2S)-butan-2-yl]-4-isocyano-3-(trifluoromethyl)anilino]propan-1-ol is [C-]#[N+]c1ccc(N(CCCO)[C@@H](C)CC)cc1C(F)(F)F.
What is the InChIKey of 3-[N-[(2S)-butan-2-yl]-4-isocyano-3-(trifluoromethyl)anilino]propan-1-ol?
The InChIKey is ZRUYVYOYWVPEEW-NSHDSACASA-N. The full InChI is InChI=1S/C15H19F3N2O/c1-4-11(2)20(8-5-9-21)12-6-7-14(19-3)13(10-12)15(16,17)18/h6-7,10-11,21H,4-5,8-9H2,1-2H3/t11-/m0/s1.
What are the key properties of 3-[N-[(2S)-butan-2-yl]-4-isocyano-3-(trifluoromethyl)anilino]propan-1-ol?
3-[N-[(2S)-butan-2-yl]-4-isocyano-3-(trifluoromethyl)anilino]propan-1-ol has a molecular weight of 300.32 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-[(2S)-butan-2-yl]-4-isocyano-3-(trifluoromethyl)anilino]propan-1-ol is sourced from PubChem (CID 58668757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).