[1-oxo-1-(1,2,2-trifluoroethylamino)propan-2-yl]carbamic acid

C6H9F3N2O3 — CID 87773392

IUPAC[1-oxo-1-(1,2,2-trifluoroethylamino)propan-2-yl]carbamic acid
SMILESCC(NC(=O)O)C(=O)NC(F)C(F)F
InChIInChI=1S/C6H9F3N2O3/c1-2(10-6(13)14)5(12)11-4(9)3(7)8/h2-4,10H,1H3,(H,11,12)(H,13,14)
InChIKeyAANATDKZDBAAJP-UHFFFAOYSA-N
MW214.14 g/mol
LogP0.32
Rot. Bonds4

About [1-oxo-1-(1,2,2-trifluoroethylamino)propan-2-yl]carbamic acid

[1-oxo-1-(1,2,2-trifluoroethylamino)propan-2-yl]carbamic acid (PubChem CID 87773392) has the molecular formula C6H9F3N2O3 and a molecular weight of 214.14 g/mol. Its IUPAC name is [1-oxo-1-(1,2,2-trifluoroethylamino)propan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-oxo-1-(1,2,2-trifluoroethylamino)propan-2-yl]carbamic acid
PubChem CID87773392
Molecular FormulaC6H9F3N2O3
Molecular Weight214.14 g/mol
Exact Mass214.06
IUPAC Name[1-oxo-1-(1,2,2-trifluoroethylamino)propan-2-yl]carbamic acid
SMILESCC(NC(=O)O)C(=O)NC(F)C(F)F
InChIInChI=1S/C6H9F3N2O3/c1-2(10-6(13)14)5(12)11-4(9)3(7)8/h2-4,10H,1H3,(H,11,12)(H,13,14)
InChIKeyAANATDKZDBAAJP-UHFFFAOYSA-N
XLogP0.32
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.14
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-(2,2,2-trifluoroethyl)propanamide
CID 24690825
L-alanyl-L-alanine trifluoroacetate
CID 49796171
(R)-2-((R)-2-Aminopropanamido)propanoic acid 2,2,2-trifluoroacetate
CID 49796169
N-trifluoroacetyl alanyl glycine
CID 137552848
N-(Trifluoroacetyl)-L-alanyl-L-alanine
CID 13798981
[1-Oxo-1-(3,4,4-trifluorobut-3-enylamino)propan-2-yl]carbamic acid
CID 19379994
2-amino-N,N-dipropylpropanamide;2,2,2-trifluoroacetic acid
CID 19827986
3-(2-Aminopropanoylamino)-4,4-difluorobutanoic acid
CID 20508354
N-(1-amino-1-oxopropan-2-yl)-3,3,3-trifluoropropanamide
CID 21865721
2-[(2,2,2-Trifluoroacetyl)amino]propanamide
CID 21865727
2,2,2-trifluoroethyl N-(1-amino-1-oxopropan-2-yl)carbamate
CID 21865819
2-amino-N,N-dimethylpropanamide;2,2,2-trifluoroacetic acid
CID 22411341

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(1,2,2-trifluoroethylamino)propan-2-yl]carbamic acid?
The IUPAC name of [1-oxo-1-(1,2,2-trifluoroethylamino)propan-2-yl]carbamic acid (CID 87773392) is [1-oxo-1-(1,2,2-trifluoroethylamino)propan-2-yl]carbamic acid.
What is the SMILES notation for [1-oxo-1-(1,2,2-trifluoroethylamino)propan-2-yl]carbamic acid?
The canonical SMILES for [1-oxo-1-(1,2,2-trifluoroethylamino)propan-2-yl]carbamic acid is CC(NC(=O)O)C(=O)NC(F)C(F)F.
What is the InChIKey of [1-oxo-1-(1,2,2-trifluoroethylamino)propan-2-yl]carbamic acid?
The InChIKey is AANATDKZDBAAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3N2O3/c1-2(10-6(13)14)5(12)11-4(9)3(7)8/h2-4,10H,1H3,(H,11,12)(H,13,14).
What are the key properties of [1-oxo-1-(1,2,2-trifluoroethylamino)propan-2-yl]carbamic acid?
[1-oxo-1-(1,2,2-trifluoroethylamino)propan-2-yl]carbamic acid has a molecular weight of 214.14 g/mol, XLogP of 0.32, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(1,2,2-trifluoroethylamino)propan-2-yl]carbamic acid is sourced from PubChem (CID 87773392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).