(1S)-N'-(6,7-dimethoxyphthalazin-1-yl)-1-[3-(trifluoromethyl)phenyl]methanediamine

C18H17F3N4O2 — CID 156527376

IUPAC(1S)-N'-(6,7-dimethoxyphthalazin-1-yl)-1-[3-(trifluoromethyl)phenyl]methanediamine
SMILESCOc1cc2cnnc(N[C@H](N)c3cccc(C(F)(F)F)c3)c2cc1OC
InChIInChI=1S/C18H17F3N4O2/c1-26-14-7-11-9-23-25-17(13(11)8-15(14)27-2)24-16(22)10-4-3-5-12(6-10)18(19,20)21/h3-9,16H,22H2,1-2H3,(H,24,25)/t16-/m0/s1
InChIKeyKUQMCEQUTYYEPF-INIZCTEOSA-N
MW378.35 g/mol
LogP3.74
Rot. Bonds5

About (1S)-N'-(6,7-dimethoxyphthalazin-1-yl)-1-[3-(trifluoromethyl)phenyl]methanediamine

(1S)-N'-(6,7-dimethoxyphthalazin-1-yl)-1-[3-(trifluoromethyl)phenyl]methanediamine (PubChem CID 156527376) has the molecular formula C18H17F3N4O2 and a molecular weight of 378.35 g/mol. Its IUPAC name is (1S)-N'-(6,7-dimethoxyphthalazin-1-yl)-1-[3-(trifluoromethyl)phenyl]methanediamine.

Molecular Properties

Compound Name(1S)-N'-(6,7-dimethoxyphthalazin-1-yl)-1-[3-(trifluoromethyl)phenyl]methanediamine
PubChem CID156527376
Molecular FormulaC18H17F3N4O2
Molecular Weight378.35 g/mol
Exact Mass378.13
IUPAC Name(1S)-N'-(6,7-dimethoxyphthalazin-1-yl)-1-[3-(trifluoromethyl)phenyl]methanediamine
SMILESCOc1cc2cnnc(N[C@H](N)c3cccc(C(F)(F)F)c3)c2cc1OC
InChIInChI=1S/C18H17F3N4O2/c1-26-14-7-11-9-23-25-17(13(11)8-15(14)27-2)24-16(22)10-4-3-5-12(6-10)18(19,20)21/h3-9,16H,22H2,1-2H3,(H,24,25)/t16-/m0/s1
InChIKeyKUQMCEQUTYYEPF-INIZCTEOSA-N
XLogP3.74
TPSA82.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(1S)-N'-(6,7-dimethoxyphthalazin-1-yl)-1-(3-methylphenyl)methanediamine
CID 156526853
2-(2-methoxyphenoxy)-1-[3-(trifluoromethyl)phenyl]ethanol
CID 117242621
(1S)-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 7023585
4-[bromo-[3-(trifluoromethyl)phenyl]methyl]-2-fluoro-1-methoxybenzene
CID 63442755
8,9-dimethoxy-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydro-1,4,5-benzotriazocin-6-amine
CID 166476573
trichloro-[1-[3-(trifluoromethyl)phenyl]ethyl]silane
CID 22373348
(2,6-dimethyl-4-pyridinyl)-[3-(trifluoromethyl)phenyl]methanamine
CID 107503114
3,4-dimethoxy-N-[1-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 17458520
6-bromo-2-N-(2,2-diethoxyethyl)-7-methoxy-4-N-[1-[3-(trifluoromethyl)phenyl]ethyl]quinazoline-2,4-diamine
CID 174222516
2-methyl-4-[3-(trifluoromethyl)phenyl]pentan-3-amine
CID 79298392
(2S)-2-methoxy-N-methyl-2-[3-(trifluoromethyl)phenyl]ethanamine
CID 44562793
N-[5-(3,4-dimethoxyphenyl)-2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3-oxo-1-[3-(trifluoromethyl)phenyl]pent-4-enyl]acetamide
CID 78102524

Frequently Asked Questions

What is the IUPAC name of (1S)-N'-(6,7-dimethoxyphthalazin-1-yl)-1-[3-(trifluoromethyl)phenyl]methanediamine?
The IUPAC name of (1S)-N'-(6,7-dimethoxyphthalazin-1-yl)-1-[3-(trifluoromethyl)phenyl]methanediamine (CID 156527376) is (1S)-N'-(6,7-dimethoxyphthalazin-1-yl)-1-[3-(trifluoromethyl)phenyl]methanediamine.
What is the SMILES notation for (1S)-N'-(6,7-dimethoxyphthalazin-1-yl)-1-[3-(trifluoromethyl)phenyl]methanediamine?
The canonical SMILES for (1S)-N'-(6,7-dimethoxyphthalazin-1-yl)-1-[3-(trifluoromethyl)phenyl]methanediamine is COc1cc2cnnc(N[C@H](N)c3cccc(C(F)(F)F)c3)c2cc1OC.
What is the InChIKey of (1S)-N'-(6,7-dimethoxyphthalazin-1-yl)-1-[3-(trifluoromethyl)phenyl]methanediamine?
The InChIKey is KUQMCEQUTYYEPF-INIZCTEOSA-N. The full InChI is InChI=1S/C18H17F3N4O2/c1-26-14-7-11-9-23-25-17(13(11)8-15(14)27-2)24-16(22)10-4-3-5-12(6-10)18(19,20)21/h3-9,16H,22H2,1-2H3,(H,24,25)/t16-/m0/s1.
What are the key properties of (1S)-N'-(6,7-dimethoxyphthalazin-1-yl)-1-[3-(trifluoromethyl)phenyl]methanediamine?
(1S)-N'-(6,7-dimethoxyphthalazin-1-yl)-1-[3-(trifluoromethyl)phenyl]methanediamine has a molecular weight of 378.35 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N'-(6,7-dimethoxyphthalazin-1-yl)-1-[3-(trifluoromethyl)phenyl]methanediamine is sourced from PubChem (CID 156527376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).