(2R)-1,1,1-trifluoro-2-isocyanatopropane

C4H4F3NO — CID 86277446

IUPAC(2R)-1,1,1-trifluoro-2-isocyanatopropane
SMILESC[C@@H](N=C=O)C(F)(F)F
InChIInChI=1S/C4H4F3NO/c1-3(8-2-9)4(5,6)7/h3H,1H3/t3-/m1/s1
InChIKeyMLFOVJOEMUMSNN-GSVOUGTGSA-N
MW139.08 g/mol
LogP1.27
Rot. Bonds1

About (2R)-1,1,1-trifluoro-2-isocyanatopropane

(2R)-1,1,1-trifluoro-2-isocyanatopropane (PubChem CID 86277446) has the molecular formula C4H4F3NO and a molecular weight of 139.08 g/mol. Its IUPAC name is (2R)-1,1,1-trifluoro-2-isocyanatopropane.

Molecular Properties

Compound Name(2R)-1,1,1-trifluoro-2-isocyanatopropane
PubChem CID86277446
Molecular FormulaC4H4F3NO
Molecular Weight139.08 g/mol
Exact Mass139.02
IUPAC Name(2R)-1,1,1-trifluoro-2-isocyanatopropane
SMILESC[C@@H](N=C=O)C(F)(F)F
InChIInChI=1S/C4H4F3NO/c1-3(8-2-9)4(5,6)7/h3H,1H3/t3-/m1/s1
InChIKeyMLFOVJOEMUMSNN-GSVOUGTGSA-N
XLogP1.27
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.08
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

2-[(2-cyano-3-isocyanatobutan-2-yl)diazenyl]-3-isocyanato-2-methylbutanenitrile
CID 23116146
2-isocyanato-3-methylbutane
CID 53399131
1,1,1,4-tetrafluoro-3-isocyanato-4-methylpentane
CID 84775073
1-[(1S)-1-isocyanatoethyl]-4-(trifluoromethyl)benzene
CID 154659580
[(3S)-1,1,1-trifluoro-3-isocyanatobutan-2-yl]oxybenzene
CID 175188997
(2-isocyanato-3-prop-2-enoyloxyhexan-3-yl) prop-2-enoate
CID 141231791
1-(disulfanyl)-1-isocyanatoethane
CID 174657976
(3S)-2-chloro-3-isocyanatobutane
CID 163897337
1,1-difluoro-1-isocyanato-4-methylpentane
CID 105432009
1-methyl-3-(2,2,2-trifluoro-1-isocyanatoethyl)benzene
CID 84783712
2-fluoro-4-[(1S)-1-isocyanatoethyl]-1-(trifluoromethyl)benzene
CID 154659564
(2S,3S)-2-isocyanato-3-methylpentane
CID 95014485

Frequently Asked Questions

What is the IUPAC name of (2R)-1,1,1-trifluoro-2-isocyanatopropane?
The IUPAC name of (2R)-1,1,1-trifluoro-2-isocyanatopropane (CID 86277446) is (2R)-1,1,1-trifluoro-2-isocyanatopropane.
What is the SMILES notation for (2R)-1,1,1-trifluoro-2-isocyanatopropane?
The canonical SMILES for (2R)-1,1,1-trifluoro-2-isocyanatopropane is C[C@@H](N=C=O)C(F)(F)F.
What is the InChIKey of (2R)-1,1,1-trifluoro-2-isocyanatopropane?
The InChIKey is MLFOVJOEMUMSNN-GSVOUGTGSA-N. The full InChI is InChI=1S/C4H4F3NO/c1-3(8-2-9)4(5,6)7/h3H,1H3/t3-/m1/s1.
What are the key properties of (2R)-1,1,1-trifluoro-2-isocyanatopropane?
(2R)-1,1,1-trifluoro-2-isocyanatopropane has a molecular weight of 139.08 g/mol, XLogP of 1.27, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1,1,1-trifluoro-2-isocyanatopropane is sourced from PubChem (CID 86277446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).