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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Related Compounds

7-iodo-6-methyl-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine
CID 146484443
2,2,2-trifluoro-N-(7-iodo-6-methyl-1,2-benzoxazol-3-yl)acetamide
CID 86607604
N-[[3-(trifluoromethyl)phenyl]methyl]cyclopropanamine;hydrochloride
CID 166520360
(2R,6S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,6-diethylpiperidin-4-amine
CID 87152826
4-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]cyclohexan-1-ol
CID 103845476
4-[[3-bromo-5-(trifluoromethyl)phenyl]methylamino]cyclohexane-1-carboxylic acid
CID 120509886
3-[amino-[(Z)-2-amino-2-(5-methoxy-3-pyridinyl)ethenyl]amino]-N-[3-[(cyclopropylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 71034847
4-N,4-N,5-trimethyl-2-N-[4-[[3-(trifluoromethyl)phenyl]methylamino]cyclohexyl]pyrimidine-2,4-diamine
CID 87995759
N-[[3,5-dimethyl-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]cyclopropanamine
CID 116614949
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,6-diethyl-1-methylpiperidin-4-amine
CID 143612399
N-[[4-(trifluoromethyl)phenyl]methyl]cyclopentanamine
CID 4264836
N-[[1-[2-methyl-5-(trifluoromethyl)phenyl]pyrazol-3-yl]methyl]cyclopropanamine
CID 66477005

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).