6-amino-4-[3,5-bis(trifluoromethyl)anilino]-1H-1,3,5-triazin-2-one

C11H7F6N5O — CID 135521180

IUPAC6-amino-4-[3,5-bis(trifluoromethyl)anilino]-1H-1,3,5-triazin-2-one
SMILESNc1nc(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc(=O)[nH]1
InChIInChI=1S/C11H7F6N5O/c12-10(13,14)4-1-5(11(15,16)17)3-6(2-4)19-8-20-7(18)21-9(23)22-8/h1-3H,(H4,18,19,20,21,22,23)
InChIKeyNYYTZZXSBLGIEV-UHFFFAOYSA-N
MW339.20 g/mol
LogP2.53
Rot. Bonds2

About 6-amino-4-[3,5-bis(trifluoromethyl)anilino]-1H-1,3,5-triazin-2-one

6-amino-4-[3,5-bis(trifluoromethyl)anilino]-1H-1,3,5-triazin-2-one (PubChem CID 135521180) has the molecular formula C11H7F6N5O and a molecular weight of 339.20 g/mol. Its IUPAC name is 6-amino-4-[3,5-bis(trifluoromethyl)anilino]-1H-1,3,5-triazin-2-one.

Molecular Properties

Compound Name6-amino-4-[3,5-bis(trifluoromethyl)anilino]-1H-1,3,5-triazin-2-one
PubChem CID135521180
Molecular FormulaC11H7F6N5O
Molecular Weight339.20 g/mol
Exact Mass339.06
IUPAC Name6-amino-4-[3,5-bis(trifluoromethyl)anilino]-1H-1,3,5-triazin-2-one
SMILESNc1nc(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc(=O)[nH]1
InChIInChI=1S/C11H7F6N5O/c12-10(13,14)4-1-5(11(15,16)17)3-6(2-4)19-8-20-7(18)21-9(23)22-8/h1-3H,(H4,18,19,20,21,22,23)
InChIKeyNYYTZZXSBLGIEV-UHFFFAOYSA-N
XLogP2.53
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.20
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-N-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 129132072
N-[[3,5-bis(trifluoromethyl)anilino]-dimethylsilyl]-3,5-bis(trifluoromethyl)aniline
CID 18328539
6-amino-4-(propan-2-ylamino)-1H-1,3,5-triazin-2-one
CID 135510207
6-amino-4-(1,2,4-triazol-4-ylamino)-1H-1,3,5-triazin-2-one
CID 137180961
3-[3,5-bis(trifluoromethyl)anilino]-1,2-dihydropyrrol-5-one
CID 139933599
2-N,4-N-bis[3-amino-5-(trifluoromethyl)phenyl]-5-fluoropyrimidine-2,4-diamine
CID 22060956
3-[3-bromo-5-(trifluoromethyl)anilino]-1H-pyridazin-6-one
CID 54767795
N-[3,5-bis(trifluoromethyl)phenyl]-5,6-difluoro-1H-benzimidazol-2-amine
CID 170765023
2-N,4-N,6-N-tris[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine
CID 154659659
2-amino-4-methyl-5-[3-[3-(trifluoromethyl)anilino]propyl]-1H-pyrimidin-6-one
CID 135491140
3,4-bis[3,5-bis(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dithione
CID 171057092
6-chloro-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 80762662

Frequently Asked Questions

What is the IUPAC name of 6-amino-4-[3,5-bis(trifluoromethyl)anilino]-1H-1,3,5-triazin-2-one?
The IUPAC name of 6-amino-4-[3,5-bis(trifluoromethyl)anilino]-1H-1,3,5-triazin-2-one (CID 135521180) is 6-amino-4-[3,5-bis(trifluoromethyl)anilino]-1H-1,3,5-triazin-2-one.
What is the SMILES notation for 6-amino-4-[3,5-bis(trifluoromethyl)anilino]-1H-1,3,5-triazin-2-one?
The canonical SMILES for 6-amino-4-[3,5-bis(trifluoromethyl)anilino]-1H-1,3,5-triazin-2-one is Nc1nc(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc(=O)[nH]1.
What is the InChIKey of 6-amino-4-[3,5-bis(trifluoromethyl)anilino]-1H-1,3,5-triazin-2-one?
The InChIKey is NYYTZZXSBLGIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F6N5O/c12-10(13,14)4-1-5(11(15,16)17)3-6(2-4)19-8-20-7(18)21-9(23)22-8/h1-3H,(H4,18,19,20,21,22,23).
What are the key properties of 6-amino-4-[3,5-bis(trifluoromethyl)anilino]-1H-1,3,5-triazin-2-one?
6-amino-4-[3,5-bis(trifluoromethyl)anilino]-1H-1,3,5-triazin-2-one has a molecular weight of 339.20 g/mol, XLogP of 2.53, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-[3,5-bis(trifluoromethyl)anilino]-1H-1,3,5-triazin-2-one is sourced from PubChem (CID 135521180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).