N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3,3-dimethylbutan-1-amine

C11H19F2N3 — CID 115641541

IUPACN-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3,3-dimethylbutan-1-amine
SMILESCC(C)(C)CCNCc1nccn1C(F)F
InChIInChI=1S/C11H19F2N3/c1-11(2,3)4-5-14-8-9-15-6-7-16(9)10(12)13/h6-7,10,14H,4-5,8H2,1-3H3
InChIKeyCLMWFJKQCWSQTJ-UHFFFAOYSA-N
MW231.29 g/mol
LogP2.80
Rot. Bonds5

About N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3,3-dimethylbutan-1-amine

N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3,3-dimethylbutan-1-amine (PubChem CID 115641541) has the molecular formula C11H19F2N3 and a molecular weight of 231.29 g/mol. Its IUPAC name is N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3,3-dimethylbutan-1-amine.

Molecular Properties

Compound NameN-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3,3-dimethylbutan-1-amine
PubChem CID115641541
Molecular FormulaC11H19F2N3
Molecular Weight231.29 g/mol
Exact Mass231.15
IUPAC NameN-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3,3-dimethylbutan-1-amine
SMILESCC(C)(C)CCNCc1nccn1C(F)F
InChIInChI=1S/C11H19F2N3/c1-11(2,3)4-5-14-8-9-15-6-7-16(9)10(12)13/h6-7,10,14H,4-5,8H2,1-3H3
InChIKeyCLMWFJKQCWSQTJ-UHFFFAOYSA-N
XLogP2.80
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-methylsulfanylpropan-1-amine
CID 63966469
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylsulfinylethanamine
CID 115641707
2-cyclobutyl-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]ethanamine
CID 115690184
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-ethylbutan-1-amine
CID 115641650
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-pyrrolidin-1-ylethanamine
CID 60721196
4-[[1-(difluoromethyl)imidazol-2-yl]methylamino]butanoic acid
CID 43473335
3-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-N-propan-2-ylpropanamide
CID 115641552
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 55202481
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-(2-methoxyethoxy)butan-1-amine
CID 115641598
2-bromo-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]prop-2-en-1-amine
CID 115641627
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-(3-methylphenyl)ethanamine
CID 62313737
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3,5-dimethylaniline
CID 43111999

Frequently Asked Questions

What is the IUPAC name of N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3,3-dimethylbutan-1-amine?
The IUPAC name of N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3,3-dimethylbutan-1-amine (CID 115641541) is N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3,3-dimethylbutan-1-amine.
What is the SMILES notation for N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3,3-dimethylbutan-1-amine?
The canonical SMILES for N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3,3-dimethylbutan-1-amine is CC(C)(C)CCNCc1nccn1C(F)F.
What is the InChIKey of N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3,3-dimethylbutan-1-amine?
The InChIKey is CLMWFJKQCWSQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F2N3/c1-11(2,3)4-5-14-8-9-15-6-7-16(9)10(12)13/h6-7,10,14H,4-5,8H2,1-3H3.
What are the key properties of N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3,3-dimethylbutan-1-amine?
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3,3-dimethylbutan-1-amine has a molecular weight of 231.29 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3,3-dimethylbutan-1-amine is sourced from PubChem (CID 115641541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).