(3-amino-1,1,1-trifluoropropan-2-yl)carbamic acid

C4H7F3N2O2 — CID 89486717

IUPAC(3-amino-1,1,1-trifluoropropan-2-yl)carbamic acid
SMILESNCC(NC(=O)O)C(F)(F)F
InChIInChI=1S/C4H7F3N2O2/c5-4(6,7)2(1-8)9-3(10)11/h2,9H,1,8H2,(H,10,11)
InChIKeyXZIXEXRQOHFJCD-UHFFFAOYSA-N
MW172.11 g/mol
LogP0.14
Rot. Bonds2

About (3-amino-1,1,1-trifluoropropan-2-yl)carbamic acid

(3-amino-1,1,1-trifluoropropan-2-yl)carbamic acid (PubChem CID 89486717) has the molecular formula C4H7F3N2O2 and a molecular weight of 172.11 g/mol. Its IUPAC name is (3-amino-1,1,1-trifluoropropan-2-yl)carbamic acid.

Molecular Properties

Compound Name(3-amino-1,1,1-trifluoropropan-2-yl)carbamic acid
PubChem CID89486717
Molecular FormulaC4H7F3N2O2
Molecular Weight172.11 g/mol
Exact Mass172.05
IUPAC Name(3-amino-1,1,1-trifluoropropan-2-yl)carbamic acid
SMILESNCC(NC(=O)O)C(F)(F)F
InChIInChI=1S/C4H7F3N2O2/c5-4(6,7)2(1-8)9-3(10)11/h2,9H,1,8H2,(H,10,11)
InChIKeyXZIXEXRQOHFJCD-UHFFFAOYSA-N
XLogP0.14
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.11
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-amino-1,1,1-trifluoropropan-2-yl)-3-(3-methylbutan-2-yl)urea
CID 165448722
1-(3-amino-1,1,1-trifluoropropan-2-yl)-3-propylurea
CID 165448721
2-(aminomethyl)-3,3,3-trifluoropropanoic acid;hydrochloride
CID 154825637
(2S,3S)-2-(aminomethyl)-4,4,4-trifluoro-3-hydroxybutanoic acid
CID 86654985
ethyl 4,4,4-trifluoro-3-hydrazinylbutanoate
CID 154016508
2-(aminomethyl)-3,3-difluorobutanoic acid
CID 105429828
(1-amino-4,4,4-trifluoro-1-oxobutan-2-yl)carbamic acid
CID 123990881
N-(1-amino-4-methylpentan-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
CID 103310367
(2S)-4-amino-4-oxo-2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]butanoic acid
CID 103309191
[(2S)-1,3-dihydroxy-3-methylbutan-2-yl]carbamic acid
CID 87853068
N-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]acetamide
CID 121358026
4-aminobutane-1,2,3-tricarboxylic acid
CID 88712271

Frequently Asked Questions

What is the IUPAC name of (3-amino-1,1,1-trifluoropropan-2-yl)carbamic acid?
The IUPAC name of (3-amino-1,1,1-trifluoropropan-2-yl)carbamic acid (CID 89486717) is (3-amino-1,1,1-trifluoropropan-2-yl)carbamic acid.
What is the SMILES notation for (3-amino-1,1,1-trifluoropropan-2-yl)carbamic acid?
The canonical SMILES for (3-amino-1,1,1-trifluoropropan-2-yl)carbamic acid is NCC(NC(=O)O)C(F)(F)F.
What is the InChIKey of (3-amino-1,1,1-trifluoropropan-2-yl)carbamic acid?
The InChIKey is XZIXEXRQOHFJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7F3N2O2/c5-4(6,7)2(1-8)9-3(10)11/h2,9H,1,8H2,(H,10,11).
What are the key properties of (3-amino-1,1,1-trifluoropropan-2-yl)carbamic acid?
(3-amino-1,1,1-trifluoropropan-2-yl)carbamic acid has a molecular weight of 172.11 g/mol, XLogP of 0.14, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-1,1,1-trifluoropropan-2-yl)carbamic acid is sourced from PubChem (CID 89486717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).