[3-(carboxyamino)-1,1,1-trifluoropropan-2-yl]carbamic acid

C5H7F3N2O4 — CID 89486785

IUPAC[3-(carboxyamino)-1,1,1-trifluoropropan-2-yl]carbamic acid
SMILESO=C(O)NCC(NC(=O)O)C(F)(F)F
InChIInChI=1S/C5H7F3N2O4/c6-5(7,8)2(10-4(13)14)1-9-3(11)12/h2,9-10H,1H2,(H,11,12)(H,13,14)
InChIKeyHDJMMBBAPGYURX-UHFFFAOYSA-N
MW216.11 g/mol
LogP0.45
Rot. Bonds3

About [3-(carboxyamino)-1,1,1-trifluoropropan-2-yl]carbamic acid

[3-(carboxyamino)-1,1,1-trifluoropropan-2-yl]carbamic acid (PubChem CID 89486785) has the molecular formula C5H7F3N2O4 and a molecular weight of 216.11 g/mol. Its IUPAC name is [3-(carboxyamino)-1,1,1-trifluoropropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[3-(carboxyamino)-1,1,1-trifluoropropan-2-yl]carbamic acid
PubChem CID89486785
Molecular FormulaC5H7F3N2O4
Molecular Weight216.11 g/mol
Exact Mass216.04
IUPAC Name[3-(carboxyamino)-1,1,1-trifluoropropan-2-yl]carbamic acid
SMILESO=C(O)NCC(NC(=O)O)C(F)(F)F
InChIInChI=1S/C5H7F3N2O4/c6-5(7,8)2(10-4(13)14)1-9-3(11)12/h2,9-10H,1H2,(H,11,12)(H,13,14)
InChIKeyHDJMMBBAPGYURX-UHFFFAOYSA-N
XLogP0.45
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.11
LogP ≤ 50.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [3-(carboxyamino)-1,1,1-trifluoropropan-2-yl]carbamic acid?
The IUPAC name of [3-(carboxyamino)-1,1,1-trifluoropropan-2-yl]carbamic acid (CID 89486785) is [3-(carboxyamino)-1,1,1-trifluoropropan-2-yl]carbamic acid.
What is the SMILES notation for [3-(carboxyamino)-1,1,1-trifluoropropan-2-yl]carbamic acid?
The canonical SMILES for [3-(carboxyamino)-1,1,1-trifluoropropan-2-yl]carbamic acid is O=C(O)NCC(NC(=O)O)C(F)(F)F.
What is the InChIKey of [3-(carboxyamino)-1,1,1-trifluoropropan-2-yl]carbamic acid?
The InChIKey is HDJMMBBAPGYURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F3N2O4/c6-5(7,8)2(10-4(13)14)1-9-3(11)12/h2,9-10H,1H2,(H,11,12)(H,13,14).
What are the key properties of [3-(carboxyamino)-1,1,1-trifluoropropan-2-yl]carbamic acid?
[3-(carboxyamino)-1,1,1-trifluoropropan-2-yl]carbamic acid has a molecular weight of 216.11 g/mol, XLogP of 0.45, 3 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(carboxyamino)-1,1,1-trifluoropropan-2-yl]carbamic acid is sourced from PubChem (CID 89486785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).