[1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-methylcarbamic acid

C21H23F3N2O2 — CID 170331527

IUPAC[1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-methylcarbamic acid
SMILESCN(C(=O)O)C(c1ccc(NC2Cc3ccccc3C2(C)C)cc1)C(F)(F)F
InChIInChI=1S/C21H23F3N2O2/c1-20(2)16-7-5-4-6-14(16)12-17(20)25-15-10-8-13(9-11-15)18(21(22,23)24)26(3)19(27)28/h4-11,17-18,25H,12H2,1-3H3,(H,27,28)
InChIKeyFAKKLJBTWHSJOH-UHFFFAOYSA-N
MW392.42 g/mol
LogP5.21
Rot. Bonds4

About [1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-methylcarbamic acid

[1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-methylcarbamic acid (PubChem CID 170331527) has the molecular formula C21H23F3N2O2 and a molecular weight of 392.42 g/mol. Its IUPAC name is [1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-methylcarbamic acid.

Molecular Properties

Compound Name[1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-methylcarbamic acid
PubChem CID170331527
Molecular FormulaC21H23F3N2O2
Molecular Weight392.42 g/mol
Exact Mass392.17
IUPAC Name[1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-methylcarbamic acid
SMILESCN(C(=O)O)C(c1ccc(NC2Cc3ccccc3C2(C)C)cc1)C(F)(F)F
InChIInChI=1S/C21H23F3N2O2/c1-20(2)16-7-5-4-6-14(16)12-17(20)25-15-10-8-13(9-11-15)18(21(22,23)24)26(3)19(27)28/h4-11,17-18,25H,12H2,1-3H3,(H,27,28)
InChIKeyFAKKLJBTWHSJOH-UHFFFAOYSA-N
XLogP5.21
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.42
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-methylcarbamic acid?
The IUPAC name of [1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-methylcarbamic acid (CID 170331527) is [1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-methylcarbamic acid.
What is the SMILES notation for [1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-methylcarbamic acid?
The canonical SMILES for [1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-methylcarbamic acid is CN(C(=O)O)C(c1ccc(NC2Cc3ccccc3C2(C)C)cc1)C(F)(F)F.
What is the InChIKey of [1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-methylcarbamic acid?
The InChIKey is FAKKLJBTWHSJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O2/c1-20(2)16-7-5-4-6-14(16)12-17(20)25-15-10-8-13(9-11-15)18(21(22,23)24)26(3)19(27)28/h4-11,17-18,25H,12H2,1-3H3,(H,27,28).
What are the key properties of [1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-methylcarbamic acid?
[1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-methylcarbamic acid has a molecular weight of 392.42 g/mol, XLogP of 5.21, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-methylcarbamic acid is sourced from PubChem (CID 170331527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).