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

C11H11F3N2O — CID 123266299

IUPAC(2S)-2-[4-isocyano-3-(trifluoromethyl)anilino]propan-1-ol
SMILES[C-]#[N+]c1ccc(N[C@@H](C)CO)cc1C(F)(F)F
InChIInChI=1S/C11H11F3N2O/c1-7(6-17)16-8-3-4-10(15-2)9(5-8)11(12,13)14/h3-5,7,16-17H,6H2,1H3/t7-/m0/s1
InChIKeyQOPLMNFQKNSYKE-ZETCQYMHSA-N
MW244.22 g/mol
LogP3.05
Rot. Bonds3

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

(2S)-2-[4-isocyano-3-(trifluoromethyl)anilino]propan-1-ol (PubChem CID 123266299) has the molecular formula C11H11F3N2O and a molecular weight of 244.22 g/mol. Its IUPAC name is (2S)-2-[4-isocyano-3-(trifluoromethyl)anilino]propan-1-ol.

Molecular Properties

Compound Name(2S)-2-[4-isocyano-3-(trifluoromethyl)anilino]propan-1-ol
PubChem CID123266299
Molecular FormulaC11H11F3N2O
Molecular Weight244.22 g/mol
Exact Mass244.08
IUPAC Name(2S)-2-[4-isocyano-3-(trifluoromethyl)anilino]propan-1-ol
SMILES[C-]#[N+]c1ccc(N[C@@H](C)CO)cc1C(F)(F)F
InChIInChI=1S/C11H11F3N2O/c1-7(6-17)16-8-3-4-10(15-2)9(5-8)11(12,13)14/h3-5,7,16-17H,6H2,1H3/t7-/m0/s1
InChIKeyQOPLMNFQKNSYKE-ZETCQYMHSA-N
XLogP3.05
TPSA36.62 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.22
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-hydroxy-3-iodo-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide
CID 59903838
(2R)-3-bromo-2-hydroxy-2-methyl-N-[4-(113C)methylidyne(15N)azaniumyl-3-(trifluoromethyl)phenyl]propanamide
CID 59140696
2-(3,4-difluoroanilino)propan-1-ol
CID 130502592
4-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-(trifluoromethyl)benzoic acid
CID 79245507
2-[4-(aminomethyl)-3-(trifluoromethyl)anilino]-3-methylbutan-1-ol
CID 79254725
(2S)-3-(4-acetamidoanilino)-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide
CID 58618825
4-bromo-1-isocyano-2-(trifluoromethyl)benzene
CID 66524052
N-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-3-(trifluoromethyl)-1,4-dihydropyrazole-5-carboxamide
CID 59855235
4-[[(2S)-butan-2-yl]amino]-2-(trifluoromethyl)benzonitrile
CID 69236124
(1R)-1-[4-isocyano-3-(trifluoromethyl)anilino]-1-[5-(4-methylperoxysulfanylphenyl)-1,3,4-oxadiazol-2-yl]propan-2-ol
CID 59193035
methyl 3-[4-bromo-3-(trifluoromethyl)anilino]butanoate
CID 64853587
1-[4-bromo-3-(trifluoromethyl)phenyl]-3-(1-hydroxypropan-2-yl)urea
CID 110890752

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-isocyano-3-(trifluoromethyl)anilino]propan-1-ol?
The IUPAC name of (2S)-2-[4-isocyano-3-(trifluoromethyl)anilino]propan-1-ol (CID 123266299) is (2S)-2-[4-isocyano-3-(trifluoromethyl)anilino]propan-1-ol.
What is the SMILES notation for (2S)-2-[4-isocyano-3-(trifluoromethyl)anilino]propan-1-ol?
The canonical SMILES for (2S)-2-[4-isocyano-3-(trifluoromethyl)anilino]propan-1-ol is [C-]#[N+]c1ccc(N[C@@H](C)CO)cc1C(F)(F)F.
What is the InChIKey of (2S)-2-[4-isocyano-3-(trifluoromethyl)anilino]propan-1-ol?
The InChIKey is QOPLMNFQKNSYKE-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H11F3N2O/c1-7(6-17)16-8-3-4-10(15-2)9(5-8)11(12,13)14/h3-5,7,16-17H,6H2,1H3/t7-/m0/s1.
What are the key properties of (2S)-2-[4-isocyano-3-(trifluoromethyl)anilino]propan-1-ol?
(2S)-2-[4-isocyano-3-(trifluoromethyl)anilino]propan-1-ol has a molecular weight of 244.22 g/mol, XLogP of 3.05, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-isocyano-3-(trifluoromethyl)anilino]propan-1-ol is sourced from PubChem (CID 123266299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).