(1-amino-4,4,4-trifluoro-1-oxobutan-2-yl)carbamic acid

C5H7F3N2O3 — CID 123990881

IUPAC(1-amino-4,4,4-trifluoro-1-oxobutan-2-yl)carbamic acid
SMILESNC(=O)C(CC(F)(F)F)NC(=O)O
InChIInChI=1S/C5H7F3N2O3/c6-5(7,8)1-2(3(9)11)10-4(12)13/h2,10H,1H2,(H2,9,11)(H,12,13)
InChIKeySVMOTULZOFNTQV-UHFFFAOYSA-N
MW200.12 g/mol
LogP0.06
Rot. Bonds3

About (1-amino-4,4,4-trifluoro-1-oxobutan-2-yl)carbamic acid

(1-amino-4,4,4-trifluoro-1-oxobutan-2-yl)carbamic acid (PubChem CID 123990881) has the molecular formula C5H7F3N2O3 and a molecular weight of 200.12 g/mol. Its IUPAC name is (1-amino-4,4,4-trifluoro-1-oxobutan-2-yl)carbamic acid.

Molecular Properties

Compound Name(1-amino-4,4,4-trifluoro-1-oxobutan-2-yl)carbamic acid
PubChem CID123990881
Molecular FormulaC5H7F3N2O3
Molecular Weight200.12 g/mol
Exact Mass200.04
IUPAC Name(1-amino-4,4,4-trifluoro-1-oxobutan-2-yl)carbamic acid
SMILESNC(=O)C(CC(F)(F)F)NC(=O)O
InChIInChI=1S/C5H7F3N2O3/c6-5(7,8)1-2(3(9)11)10-4(12)13/h2,10H,1H2,(H2,9,11)(H,12,13)
InChIKeySVMOTULZOFNTQV-UHFFFAOYSA-N
XLogP0.06
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.12
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2,4,4,4-tetrafluorobutanoic acid
CID 24794893
3-hydroxy-2-(2,2,2-trifluoroethylamino)propanamide
CID 104711195
ethyl (2S)-4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 155904954
(3-amino-1,1,1-trifluoropropan-2-yl)carbamic acid
CID 89486717
3-amino-5,5,5-trifluoro-2-oxopentanamide
CID 151532449
(2R)-5-amino-2-(carboxyamino)-5-oxopentanoic acid
CID 150215384
2-oxoheptan-3-ylcarbamic acid
CID 87957715
2-[(1-amino-1-oxobutan-2-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79788943
[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(carboxyamino)-1-oxopropan-2-yl]carbamic acid
CID 138591825
(2R)-4,4,4-trifluoro-2-methyl-N-[(1S)-1-phenylethyl]butanamide
CID 10967206
(2S)-3-(2-amino-4,4,4-trifluorobutanoyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 18639976
[(2R)-1-amino-1-oxopropan-2-yl]carbamic acid
CID 66814352

Frequently Asked Questions

What is the IUPAC name of (1-amino-4,4,4-trifluoro-1-oxobutan-2-yl)carbamic acid?
The IUPAC name of (1-amino-4,4,4-trifluoro-1-oxobutan-2-yl)carbamic acid (CID 123990881) is (1-amino-4,4,4-trifluoro-1-oxobutan-2-yl)carbamic acid.
What is the SMILES notation for (1-amino-4,4,4-trifluoro-1-oxobutan-2-yl)carbamic acid?
The canonical SMILES for (1-amino-4,4,4-trifluoro-1-oxobutan-2-yl)carbamic acid is NC(=O)C(CC(F)(F)F)NC(=O)O.
What is the InChIKey of (1-amino-4,4,4-trifluoro-1-oxobutan-2-yl)carbamic acid?
The InChIKey is SVMOTULZOFNTQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F3N2O3/c6-5(7,8)1-2(3(9)11)10-4(12)13/h2,10H,1H2,(H2,9,11)(H,12,13).
What are the key properties of (1-amino-4,4,4-trifluoro-1-oxobutan-2-yl)carbamic acid?
(1-amino-4,4,4-trifluoro-1-oxobutan-2-yl)carbamic acid has a molecular weight of 200.12 g/mol, XLogP of 0.06, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-4,4,4-trifluoro-1-oxobutan-2-yl)carbamic acid is sourced from PubChem (CID 123990881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).