[3-(trifluoromethyl)pyrrolidin-3-yl]carbamic acid

C6H9F3N2O2 — CID 66884484

IUPAC[3-(trifluoromethyl)pyrrolidin-3-yl]carbamic acid
SMILESO=C(O)NC1(C(F)(F)F)CCNC1
InChIInChI=1S/C6H9F3N2O2/c7-6(8,9)5(11-4(12)13)1-2-10-3-5/h10-11H,1-3H2,(H,12,13)
InChIKeyVKIREBLMQXPLBJ-UHFFFAOYSA-N
MW198.14 g/mol
LogP0.55
Rot. Bonds1

About [3-(trifluoromethyl)pyrrolidin-3-yl]carbamic acid

[3-(trifluoromethyl)pyrrolidin-3-yl]carbamic acid (PubChem CID 66884484) has the molecular formula C6H9F3N2O2 and a molecular weight of 198.14 g/mol. Its IUPAC name is [3-(trifluoromethyl)pyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[3-(trifluoromethyl)pyrrolidin-3-yl]carbamic acid
PubChem CID66884484
Molecular FormulaC6H9F3N2O2
Molecular Weight198.14 g/mol
Exact Mass198.06
IUPAC Name[3-(trifluoromethyl)pyrrolidin-3-yl]carbamic acid
SMILESO=C(O)NC1(C(F)(F)F)CCNC1
InChIInChI=1S/C6H9F3N2O2/c7-6(8,9)5(11-4(12)13)1-2-10-3-5/h10-11H,1-3H2,(H,12,13)
InChIKeyVKIREBLMQXPLBJ-UHFFFAOYSA-N
XLogP0.55
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.14
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)pyrrolidin-3-yl]carbamic acid?
The IUPAC name of [3-(trifluoromethyl)pyrrolidin-3-yl]carbamic acid (CID 66884484) is [3-(trifluoromethyl)pyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for [3-(trifluoromethyl)pyrrolidin-3-yl]carbamic acid?
The canonical SMILES for [3-(trifluoromethyl)pyrrolidin-3-yl]carbamic acid is O=C(O)NC1(C(F)(F)F)CCNC1.
What is the InChIKey of [3-(trifluoromethyl)pyrrolidin-3-yl]carbamic acid?
The InChIKey is VKIREBLMQXPLBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3N2O2/c7-6(8,9)5(11-4(12)13)1-2-10-3-5/h10-11H,1-3H2,(H,12,13).
What are the key properties of [3-(trifluoromethyl)pyrrolidin-3-yl]carbamic acid?
[3-(trifluoromethyl)pyrrolidin-3-yl]carbamic acid has a molecular weight of 198.14 g/mol, XLogP of 0.55, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)pyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 66884484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).