[3,6-dimethyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]carbamic acid

C12H13F3N2O2 — CID 146571347

IUPAC[3,6-dimethyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]carbamic acid
SMILESCc1c(C(F)(F)F)nc2c(c1NC(=O)O)CC(C)C2
InChIInChI=1S/C12H13F3N2O2/c1-5-3-7-8(4-5)16-10(12(13,14)15)6(2)9(7)17-11(18)19/h5H,3-4H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyYCJBKCLRXXQPNZ-UHFFFAOYSA-N
MW274.24 g/mol
LogP3.23
Rot. Bonds1

About [3,6-dimethyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]carbamic acid

[3,6-dimethyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]carbamic acid (PubChem CID 146571347) has the molecular formula C12H13F3N2O2 and a molecular weight of 274.24 g/mol. Its IUPAC name is [3,6-dimethyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]carbamic acid.

Molecular Properties

Compound Name[3,6-dimethyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]carbamic acid
PubChem CID146571347
Molecular FormulaC12H13F3N2O2
Molecular Weight274.24 g/mol
Exact Mass274.09
IUPAC Name[3,6-dimethyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]carbamic acid
SMILESCc1c(C(F)(F)F)nc2c(c1NC(=O)O)CC(C)C2
InChIInChI=1S/C12H13F3N2O2/c1-5-3-7-8(4-5)16-10(12(13,14)15)6(2)9(7)17-11(18)19/h5H,3-4H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyYCJBKCLRXXQPNZ-UHFFFAOYSA-N
XLogP3.23
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [3,6-dimethyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]carbamic acid?
The IUPAC name of [3,6-dimethyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]carbamic acid (CID 146571347) is [3,6-dimethyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]carbamic acid.
What is the SMILES notation for [3,6-dimethyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]carbamic acid?
The canonical SMILES for [3,6-dimethyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]carbamic acid is Cc1c(C(F)(F)F)nc2c(c1NC(=O)O)CC(C)C2.
What is the InChIKey of [3,6-dimethyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]carbamic acid?
The InChIKey is YCJBKCLRXXQPNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O2/c1-5-3-7-8(4-5)16-10(12(13,14)15)6(2)9(7)17-11(18)19/h5H,3-4H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of [3,6-dimethyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]carbamic acid?
[3,6-dimethyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]carbamic acid has a molecular weight of 274.24 g/mol, XLogP of 3.23, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3,6-dimethyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]carbamic acid is sourced from PubChem (CID 146571347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).