N-[3-[(cyclopropylamino)methyl]-5-(trifluoromethyl)phenyl]-7-iodo-6-methyl-1,2-benzoxazol-3-amine

C19H17F3IN3O — CID 146484447

IUPACN-[3-[(cyclopropylamino)methyl]-5-(trifluoromethyl)phenyl]-7-iodo-6-methyl-1,2-benzoxazol-3-amine
SMILESCc1ccc2c(Nc3cc(CNC4CC4)cc(C(F)(F)F)c3)noc2c1I
InChIInChI=1S/C19H17F3IN3O/c1-10-2-5-15-17(16(10)23)27-26-18(15)25-14-7-11(9-24-13-3-4-13)6-12(8-14)19(20,21)22/h2,5-8,13,24H,3-4,9H2,1H3,(H,25,26)
InChIKeyIIYUWJLFCNHVSM-UHFFFAOYSA-N
MW487.26 g/mol
LogP5.76
Rot. Bonds5

About N-[3-[(cyclopropylamino)methyl]-5-(trifluoromethyl)phenyl]-7-iodo-6-methyl-1,2-benzoxazol-3-amine

N-[3-[(cyclopropylamino)methyl]-5-(trifluoromethyl)phenyl]-7-iodo-6-methyl-1,2-benzoxazol-3-amine (PubChem CID 146484447) has the molecular formula C19H17F3IN3O and a molecular weight of 487.26 g/mol. Its IUPAC name is N-[3-[(cyclopropylamino)methyl]-5-(trifluoromethyl)phenyl]-7-iodo-6-methyl-1,2-benzoxazol-3-amine.

Molecular Properties

Compound NameN-[3-[(cyclopropylamino)methyl]-5-(trifluoromethyl)phenyl]-7-iodo-6-methyl-1,2-benzoxazol-3-amine
PubChem CID146484447
Molecular FormulaC19H17F3IN3O
Molecular Weight487.26 g/mol
Exact Mass487.04
IUPAC NameN-[3-[(cyclopropylamino)methyl]-5-(trifluoromethyl)phenyl]-7-iodo-6-methyl-1,2-benzoxazol-3-amine
SMILESCc1ccc2c(Nc3cc(CNC4CC4)cc(C(F)(F)F)c3)noc2c1I
InChIInChI=1S/C19H17F3IN3O/c1-10-2-5-15-17(16(10)23)27-26-18(15)25-14-7-11(9-24-13-3-4-13)6-12(8-14)19(20,21)22/h2,5-8,13,24H,3-4,9H2,1H3,(H,25,26)
InChIKeyIIYUWJLFCNHVSM-UHFFFAOYSA-N
XLogP5.76
TPSA50.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.26
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(cyclopropylamino)methyl]-5-(trifluoromethyl)phenyl]-7-iodo-6-methyl-1,2-benzoxazol-3-amine?
The IUPAC name of N-[3-[(cyclopropylamino)methyl]-5-(trifluoromethyl)phenyl]-7-iodo-6-methyl-1,2-benzoxazol-3-amine (CID 146484447) is N-[3-[(cyclopropylamino)methyl]-5-(trifluoromethyl)phenyl]-7-iodo-6-methyl-1,2-benzoxazol-3-amine.
What is the SMILES notation for N-[3-[(cyclopropylamino)methyl]-5-(trifluoromethyl)phenyl]-7-iodo-6-methyl-1,2-benzoxazol-3-amine?
The canonical SMILES for N-[3-[(cyclopropylamino)methyl]-5-(trifluoromethyl)phenyl]-7-iodo-6-methyl-1,2-benzoxazol-3-amine is Cc1ccc2c(Nc3cc(CNC4CC4)cc(C(F)(F)F)c3)noc2c1I.
What is the InChIKey of N-[3-[(cyclopropylamino)methyl]-5-(trifluoromethyl)phenyl]-7-iodo-6-methyl-1,2-benzoxazol-3-amine?
The InChIKey is IIYUWJLFCNHVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3IN3O/c1-10-2-5-15-17(16(10)23)27-26-18(15)25-14-7-11(9-24-13-3-4-13)6-12(8-14)19(20,21)22/h2,5-8,13,24H,3-4,9H2,1H3,(H,25,26).
What are the key properties of N-[3-[(cyclopropylamino)methyl]-5-(trifluoromethyl)phenyl]-7-iodo-6-methyl-1,2-benzoxazol-3-amine?
N-[3-[(cyclopropylamino)methyl]-5-(trifluoromethyl)phenyl]-7-iodo-6-methyl-1,2-benzoxazol-3-amine has a molecular weight of 487.26 g/mol, XLogP of 5.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(cyclopropylamino)methyl]-5-(trifluoromethyl)phenyl]-7-iodo-6-methyl-1,2-benzoxazol-3-amine is sourced from PubChem (CID 146484447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).