3-amino-5-[3,5-bis(trifluoromethyl)phenyl]-N-(diaminomethylidene)furan-2-carboxamide

C14H10F6N4O2 — CID 146033793

IUPAC3-amino-5-[3,5-bis(trifluoromethyl)phenyl]-N-(diaminomethylidene)furan-2-carboxamide
SMILESNC(N)=NC(=O)c1oc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1N
InChIInChI=1S/C14H10F6N4O2/c15-13(16,17)6-1-5(2-7(3-6)14(18,19)20)9-4-8(21)10(26-9)11(25)24-12(22)23/h1-4H,21H2,(H4,22,23,24,25)
InChIKeyMZLXTMHEJVUNMN-UHFFFAOYSA-N
MW380.25 g/mol
LogP2.98
Rot. Bonds2

About 3-amino-5-[3,5-bis(trifluoromethyl)phenyl]-N-(diaminomethylidene)furan-2-carboxamide

3-amino-5-[3,5-bis(trifluoromethyl)phenyl]-N-(diaminomethylidene)furan-2-carboxamide (PubChem CID 146033793) has the molecular formula C14H10F6N4O2 and a molecular weight of 380.25 g/mol. Its IUPAC name is 3-amino-5-[3,5-bis(trifluoromethyl)phenyl]-N-(diaminomethylidene)furan-2-carboxamide.

Molecular Properties

Compound Name3-amino-5-[3,5-bis(trifluoromethyl)phenyl]-N-(diaminomethylidene)furan-2-carboxamide
PubChem CID146033793
Molecular FormulaC14H10F6N4O2
Molecular Weight380.25 g/mol
Exact Mass380.07
IUPAC Name3-amino-5-[3,5-bis(trifluoromethyl)phenyl]-N-(diaminomethylidene)furan-2-carboxamide
SMILESNC(N)=NC(=O)c1oc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1N
InChIInChI=1S/C14H10F6N4O2/c15-13(16,17)6-1-5(2-7(3-6)14(18,19)20)9-4-8(21)10(26-9)11(25)24-12(22)23/h1-4H,21H2,(H4,22,23,24,25)
InChIKeyMZLXTMHEJVUNMN-UHFFFAOYSA-N
XLogP2.98
TPSA120.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.25
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide
CID 22076624
2-chloro-N-(diaminomethylidene)-3-methyl-5-(trifluoromethyl)benzamide;hydrochloride
CID 22446891
5-[3,5-bis(trifluoromethyl)phenyl]furan-2-carboxylic acid
CID 960607
N-(diaminomethylidene)-2-fluoro-5-(trifluoromethyl)benzamide;hydrochloride
CID 23212872
N-(1-amino-2-chloroethylidene)-3,5-bis(trifluoromethyl)benzamide
CID 14346364
3-cyclopentyl-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide
CID 22077764
3-(furan-2-yl)-5-(trifluoromethyl)benzamide
CID 168527470
3-amino-5-(trifluoromethyl)furan-2-carboxylic acid
CID 82400701
N-(diaminomethylidene)-2-propyl-5-(trifluoromethyl)benzamide
CID 18925631
3-amino-6-[3,5-bis(trifluoromethyl)phenyl]pyridine-2-carboxylic acid
CID 169133743
N-(diaminomethylidene)-2,4-di(propan-2-yl)-5-(trifluoromethyl)benzamide
CID 18925751
ethyl (E)-3-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoate
CID 87239785

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[3,5-bis(trifluoromethyl)phenyl]-N-(diaminomethylidene)furan-2-carboxamide?
The IUPAC name of 3-amino-5-[3,5-bis(trifluoromethyl)phenyl]-N-(diaminomethylidene)furan-2-carboxamide (CID 146033793) is 3-amino-5-[3,5-bis(trifluoromethyl)phenyl]-N-(diaminomethylidene)furan-2-carboxamide.
What is the SMILES notation for 3-amino-5-[3,5-bis(trifluoromethyl)phenyl]-N-(diaminomethylidene)furan-2-carboxamide?
The canonical SMILES for 3-amino-5-[3,5-bis(trifluoromethyl)phenyl]-N-(diaminomethylidene)furan-2-carboxamide is NC(N)=NC(=O)c1oc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1N.
What is the InChIKey of 3-amino-5-[3,5-bis(trifluoromethyl)phenyl]-N-(diaminomethylidene)furan-2-carboxamide?
The InChIKey is MZLXTMHEJVUNMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F6N4O2/c15-13(16,17)6-1-5(2-7(3-6)14(18,19)20)9-4-8(21)10(26-9)11(25)24-12(22)23/h1-4H,21H2,(H4,22,23,24,25).
What are the key properties of 3-amino-5-[3,5-bis(trifluoromethyl)phenyl]-N-(diaminomethylidene)furan-2-carboxamide?
3-amino-5-[3,5-bis(trifluoromethyl)phenyl]-N-(diaminomethylidene)furan-2-carboxamide has a molecular weight of 380.25 g/mol, XLogP of 2.98, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[3,5-bis(trifluoromethyl)phenyl]-N-(diaminomethylidene)furan-2-carboxamide is sourced from PubChem (CID 146033793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).