3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-4-methoxycyclobut-3-ene-1,2-dione

C14H9F6NO3 — CID 102337149

IUPAC3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-4-methoxycyclobut-3-ene-1,2-dione
SMILESCOc1c(NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)c1=O
InChIInChI=1S/C14H9F6NO3/c1-24-12-9(10(22)11(12)23)21-5-6-2-7(13(15,16)17)4-8(3-6)14(18,19)20/h2-4,21H,5H2,1H3
InChIKeyITTNZBZSAKTCSH-UHFFFAOYSA-N
MW353.22 g/mol
LogP2.94
Rot. Bonds4

About 3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-4-methoxycyclobut-3-ene-1,2-dione

3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-4-methoxycyclobut-3-ene-1,2-dione (PubChem CID 102337149) has the molecular formula C14H9F6NO3 and a molecular weight of 353.22 g/mol. Its IUPAC name is 3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-4-methoxycyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-4-methoxycyclobut-3-ene-1,2-dione
PubChem CID102337149
Molecular FormulaC14H9F6NO3
Molecular Weight353.22 g/mol
Exact Mass353.05
IUPAC Name3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-4-methoxycyclobut-3-ene-1,2-dione
SMILESCOc1c(NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)c1=O
InChIInChI=1S/C14H9F6NO3/c1-24-12-9(10(22)11(12)23)21-5-6-2-7(13(15,16)17)4-8(3-6)14(18,19)20/h2-4,21H,5H2,1H3
InChIKeyITTNZBZSAKTCSH-UHFFFAOYSA-N
XLogP2.94
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.22
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-4-methoxycyclobut-3-ene-1,2-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,5-bis[[3,5-bis(trifluoromethyl)phenyl]methylamino]cyclohexa-2,5-diene-1,4-dione
CID 130476118
2-N,4-N,6-N-tris[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4,6-triamine
CID 162538922
3-(tert-butylamino)-4-[[3-(trifluoromethyl)phenyl]methylamino]cyclobut-3-ene-1,2-dione
CID 18922799
2-[3,5-bis(trifluoromethyl)phenoxy]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 34964094
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-methoxyurea
CID 166182708
4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]benzoic acid
CID 175134386
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea
CID 42625366
1-(2-ethyl-2-methylbutyl)-3,5-bis(trifluoromethyl)benzene
CID 134492440
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methylpropanamide
CID 153344454
1-[3-[difluoro(phosphanyl)methyl]-5-(trifluoromethyl)phenyl]-N-methylmethanamine
CID 142152838
3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-4-[[(S)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]amino]cyclobut-3-ene-1,2-dione
CID 132563440
N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-methoxy-2-methylpropan-2-amine
CID 115748379

Frequently Asked Questions

What is the IUPAC name of 3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-4-methoxycyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-4-methoxycyclobut-3-ene-1,2-dione (CID 102337149) is 3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-4-methoxycyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-4-methoxycyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-4-methoxycyclobut-3-ene-1,2-dione is COc1c(NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)c1=O.
What is the InChIKey of 3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-4-methoxycyclobut-3-ene-1,2-dione?
The InChIKey is ITTNZBZSAKTCSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F6NO3/c1-24-12-9(10(22)11(12)23)21-5-6-2-7(13(15,16)17)4-8(3-6)14(18,19)20/h2-4,21H,5H2,1H3.
What are the key properties of 3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-4-methoxycyclobut-3-ene-1,2-dione?
3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-4-methoxycyclobut-3-ene-1,2-dione has a molecular weight of 353.22 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-4-methoxycyclobut-3-ene-1,2-dione is sourced from PubChem (CID 102337149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).