N-[(2,6-difluoro-3-methylphenyl)methyl]-1-imidazol-1-yl-3,3-dimethylbutan-2-amine;formic acid

C19H27F2N3O4 — CID 154912364

IUPACN-[(2,6-difluoro-3-methylphenyl)methyl]-1-imidazol-1-yl-3,3-dimethylbutan-2-amine;formic acid
SMILESCc1ccc(F)c(CNC(Cn2ccnc2)C(C)(C)C)c1F.O=CO.O=CO
InChIInChI=1S/C17H23F2N3.2CH2O2/c1-12-5-6-14(18)13(16(12)19)9-21-15(17(2,3)4)10-22-8-7-20-11-22;2*2-1-3/h5-8,11,15,21H,9-10H2,1-4H3;2*1H,(H,2,3)
InChIKeySYZRQWOJGHSPTJ-UHFFFAOYSA-N
MW399.44 g/mol
LogP3.08
Rot. Bonds5

About N-[(2,6-difluoro-3-methylphenyl)methyl]-1-imidazol-1-yl-3,3-dimethylbutan-2-amine;formic acid

N-[(2,6-difluoro-3-methylphenyl)methyl]-1-imidazol-1-yl-3,3-dimethylbutan-2-amine;formic acid (PubChem CID 154912364) has the molecular formula C19H27F2N3O4 and a molecular weight of 399.44 g/mol. Its IUPAC name is N-[(2,6-difluoro-3-methylphenyl)methyl]-1-imidazol-1-yl-3,3-dimethylbutan-2-amine;formic acid.

Molecular Properties

Compound NameN-[(2,6-difluoro-3-methylphenyl)methyl]-1-imidazol-1-yl-3,3-dimethylbutan-2-amine;formic acid
PubChem CID154912364
Molecular FormulaC19H27F2N3O4
Molecular Weight399.44 g/mol
Exact Mass399.20
IUPAC NameN-[(2,6-difluoro-3-methylphenyl)methyl]-1-imidazol-1-yl-3,3-dimethylbutan-2-amine;formic acid
SMILESCc1ccc(F)c(CNC(Cn2ccnc2)C(C)(C)C)c1F.O=CO.O=CO
InChIInChI=1S/C17H23F2N3.2CH2O2/c1-12-5-6-14(18)13(16(12)19)9-21-15(17(2,3)4)10-22-8-7-20-11-22;2*2-1-3/h5-8,11,15,21H,9-10H2,1-4H3;2*1H,(H,2,3)
InChIKeySYZRQWOJGHSPTJ-UHFFFAOYSA-N
XLogP3.08
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-bromo-4-fluorophenyl)methyl]-1-imidazol-1-yl-3,3-dimethylbutan-2-amine
CID 43749540
N-[(2,4-difluorophenyl)methyl]-1-imidazol-1-yl-3,3-dimethylbutan-2-amine
CID 43749470
N-[(2-bromo-4-methylphenyl)methyl]-1-imidazol-1-yl-3,3-dimethylbutan-2-amine
CID 115556703
1-imidazol-1-yl-3,3-dimethyl-N-propylbutan-2-amine
CID 43749580
1-imidazol-1-yl-3,3-dimethyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]butan-2-amine
CID 43749571
N-[(6-chloroquinolin-2-yl)methyl]-1-imidazol-1-yl-3,3-dimethylbutan-2-amine
CID 131895500
6-chloro-3-fluoro-N-[(2R)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]imidazo[1,2-a]pyridine-2-carboxamide
CID 99938199
N'-tert-butyl-N-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)ethane-1,2-diamine
CID 107445275
4-chloro-3-fluoro-N-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)benzamide
CID 131909336
3-[(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)amino]-2-methylbutan-2-ol
CID 65337512
1-(4-acetylphenyl)-3-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)urea
CID 72941380
1-imidazol-1-yl-N-[[1-(4-methoxyphenyl)imidazol-2-yl]methyl]-3,3-dimethylbutan-2-amine
CID 131951878

Frequently Asked Questions

What is the IUPAC name of N-[(2,6-difluoro-3-methylphenyl)methyl]-1-imidazol-1-yl-3,3-dimethylbutan-2-amine;formic acid?
The IUPAC name of N-[(2,6-difluoro-3-methylphenyl)methyl]-1-imidazol-1-yl-3,3-dimethylbutan-2-amine;formic acid (CID 154912364) is N-[(2,6-difluoro-3-methylphenyl)methyl]-1-imidazol-1-yl-3,3-dimethylbutan-2-amine;formic acid.
What is the SMILES notation for N-[(2,6-difluoro-3-methylphenyl)methyl]-1-imidazol-1-yl-3,3-dimethylbutan-2-amine;formic acid?
The canonical SMILES for N-[(2,6-difluoro-3-methylphenyl)methyl]-1-imidazol-1-yl-3,3-dimethylbutan-2-amine;formic acid is Cc1ccc(F)c(CNC(Cn2ccnc2)C(C)(C)C)c1F.O=CO.O=CO.
What is the InChIKey of N-[(2,6-difluoro-3-methylphenyl)methyl]-1-imidazol-1-yl-3,3-dimethylbutan-2-amine;formic acid?
The InChIKey is SYZRQWOJGHSPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F2N3.2CH2O2/c1-12-5-6-14(18)13(16(12)19)9-21-15(17(2,3)4)10-22-8-7-20-11-22;2*2-1-3/h5-8,11,15,21H,9-10H2,1-4H3;2*1H,(H,2,3).
What are the key properties of N-[(2,6-difluoro-3-methylphenyl)methyl]-1-imidazol-1-yl-3,3-dimethylbutan-2-amine;formic acid?
N-[(2,6-difluoro-3-methylphenyl)methyl]-1-imidazol-1-yl-3,3-dimethylbutan-2-amine;formic acid has a molecular weight of 399.44 g/mol, XLogP of 3.08, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,6-difluoro-3-methylphenyl)methyl]-1-imidazol-1-yl-3,3-dimethylbutan-2-amine;formic acid is sourced from PubChem (CID 154912364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).