2,2-dimethylpropyl-[4-(4-fluoroquinolin-2-yl)phenyl]carbamic acid

C21H21FN2O2 — CID 67301157

IUPAC2,2-dimethylpropyl-[4-(4-fluoroquinolin-2-yl)phenyl]carbamic acid
SMILESCC(C)(C)CN(C(=O)O)c1ccc(-c2cc(F)c3ccccc3n2)cc1
InChIInChI=1S/C21H21FN2O2/c1-21(2,3)13-24(20(25)26)15-10-8-14(9-11-15)19-12-17(22)16-6-4-5-7-18(16)23-19/h4-12H,13H2,1-3H3,(H,25,26)
InChIKeyPKTHPNMXECUSRQ-UHFFFAOYSA-N
MW352.41 g/mol
LogP5.57
Rot. Bonds3

About 2,2-dimethylpropyl-[4-(4-fluoroquinolin-2-yl)phenyl]carbamic acid

2,2-dimethylpropyl-[4-(4-fluoroquinolin-2-yl)phenyl]carbamic acid (PubChem CID 67301157) has the molecular formula C21H21FN2O2 and a molecular weight of 352.41 g/mol. Its IUPAC name is 2,2-dimethylpropyl-[4-(4-fluoroquinolin-2-yl)phenyl]carbamic acid.

Molecular Properties

Compound Name2,2-dimethylpropyl-[4-(4-fluoroquinolin-2-yl)phenyl]carbamic acid
PubChem CID67301157
Molecular FormulaC21H21FN2O2
Molecular Weight352.41 g/mol
Exact Mass352.16
IUPAC Name2,2-dimethylpropyl-[4-(4-fluoroquinolin-2-yl)phenyl]carbamic acid
SMILESCC(C)(C)CN(C(=O)O)c1ccc(-c2cc(F)c3ccccc3n2)cc1
InChIInChI=1S/C21H21FN2O2/c1-21(2,3)13-24(20(25)26)15-10-8-14(9-11-15)19-12-17(22)16-6-4-5-7-18(16)23-19/h4-12H,13H2,1-3H3,(H,25,26)
InChIKeyPKTHPNMXECUSRQ-UHFFFAOYSA-N
XLogP5.57
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.41
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl-[4-(4-fluoroquinolin-2-yl)phenyl]carbamic acid?
The IUPAC name of 2,2-dimethylpropyl-[4-(4-fluoroquinolin-2-yl)phenyl]carbamic acid (CID 67301157) is 2,2-dimethylpropyl-[4-(4-fluoroquinolin-2-yl)phenyl]carbamic acid.
What is the SMILES notation for 2,2-dimethylpropyl-[4-(4-fluoroquinolin-2-yl)phenyl]carbamic acid?
The canonical SMILES for 2,2-dimethylpropyl-[4-(4-fluoroquinolin-2-yl)phenyl]carbamic acid is CC(C)(C)CN(C(=O)O)c1ccc(-c2cc(F)c3ccccc3n2)cc1.
What is the InChIKey of 2,2-dimethylpropyl-[4-(4-fluoroquinolin-2-yl)phenyl]carbamic acid?
The InChIKey is PKTHPNMXECUSRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O2/c1-21(2,3)13-24(20(25)26)15-10-8-14(9-11-15)19-12-17(22)16-6-4-5-7-18(16)23-19/h4-12H,13H2,1-3H3,(H,25,26).
What are the key properties of 2,2-dimethylpropyl-[4-(4-fluoroquinolin-2-yl)phenyl]carbamic acid?
2,2-dimethylpropyl-[4-(4-fluoroquinolin-2-yl)phenyl]carbamic acid has a molecular weight of 352.41 g/mol, XLogP of 5.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl-[4-(4-fluoroquinolin-2-yl)phenyl]carbamic acid is sourced from PubChem (CID 67301157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).