N-(3-chloro-2-fluorophenyl)-6-methoxy-7-[(2-methylpropan-2-yl)oxy]naphthalen-1-amine

C21H21ClFNO2 — CID 176809244

IUPACN-(3-chloro-2-fluorophenyl)-6-methoxy-7-[(2-methylpropan-2-yl)oxy]naphthalen-1-amine
SMILESCOc1cc2cccc(Nc3cccc(Cl)c3F)c2cc1OC(C)(C)C
InChIInChI=1S/C21H21ClFNO2/c1-21(2,3)26-19-12-14-13(11-18(19)25-4)7-5-9-16(14)24-17-10-6-8-15(22)20(17)23/h5-12,24H,1-4H3
InChIKeyKBXCSOJRHPEMSB-UHFFFAOYSA-N
MW373.86 g/mol
LogP6.56
Rot. Bonds4

About N-(3-chloro-2-fluorophenyl)-6-methoxy-7-[(2-methylpropan-2-yl)oxy]naphthalen-1-amine

N-(3-chloro-2-fluorophenyl)-6-methoxy-7-[(2-methylpropan-2-yl)oxy]naphthalen-1-amine (PubChem CID 176809244) has the molecular formula C21H21ClFNO2 and a molecular weight of 373.86 g/mol. Its IUPAC name is N-(3-chloro-2-fluorophenyl)-6-methoxy-7-[(2-methylpropan-2-yl)oxy]naphthalen-1-amine.

Molecular Properties

Compound NameN-(3-chloro-2-fluorophenyl)-6-methoxy-7-[(2-methylpropan-2-yl)oxy]naphthalen-1-amine
PubChem CID176809244
Molecular FormulaC21H21ClFNO2
Molecular Weight373.86 g/mol
Exact Mass373.12
IUPAC NameN-(3-chloro-2-fluorophenyl)-6-methoxy-7-[(2-methylpropan-2-yl)oxy]naphthalen-1-amine
SMILESCOc1cc2cccc(Nc3cccc(Cl)c3F)c2cc1OC(C)(C)C
InChIInChI=1S/C21H21ClFNO2/c1-21(2,3)26-19-12-14-13(11-18(19)25-4)7-5-9-16(14)24-17-10-6-8-15(22)20(17)23/h5-12,24H,1-4H3
InChIKeyKBXCSOJRHPEMSB-UHFFFAOYSA-N
XLogP6.56
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.86
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-fluorophenyl)-6-methoxy-7-[(2-methylpropan-2-yl)oxy]naphthalen-1-amine?
The IUPAC name of N-(3-chloro-2-fluorophenyl)-6-methoxy-7-[(2-methylpropan-2-yl)oxy]naphthalen-1-amine (CID 176809244) is N-(3-chloro-2-fluorophenyl)-6-methoxy-7-[(2-methylpropan-2-yl)oxy]naphthalen-1-amine.
What is the SMILES notation for N-(3-chloro-2-fluorophenyl)-6-methoxy-7-[(2-methylpropan-2-yl)oxy]naphthalen-1-amine?
The canonical SMILES for N-(3-chloro-2-fluorophenyl)-6-methoxy-7-[(2-methylpropan-2-yl)oxy]naphthalen-1-amine is COc1cc2cccc(Nc3cccc(Cl)c3F)c2cc1OC(C)(C)C.
What is the InChIKey of N-(3-chloro-2-fluorophenyl)-6-methoxy-7-[(2-methylpropan-2-yl)oxy]naphthalen-1-amine?
The InChIKey is KBXCSOJRHPEMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFNO2/c1-21(2,3)26-19-12-14-13(11-18(19)25-4)7-5-9-16(14)24-17-10-6-8-15(22)20(17)23/h5-12,24H,1-4H3.
What are the key properties of N-(3-chloro-2-fluorophenyl)-6-methoxy-7-[(2-methylpropan-2-yl)oxy]naphthalen-1-amine?
N-(3-chloro-2-fluorophenyl)-6-methoxy-7-[(2-methylpropan-2-yl)oxy]naphthalen-1-amine has a molecular weight of 373.86 g/mol, XLogP of 6.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-fluorophenyl)-6-methoxy-7-[(2-methylpropan-2-yl)oxy]naphthalen-1-amine is sourced from PubChem (CID 176809244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).