2,3,4,5,6-pentafluoro-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline

C11H8F5N3 — CID 115564140

IUPAC2,3,4,5,6-pentafluoro-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline
SMILESCc1[nH]cnc1CNc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C11H8F5N3/c1-4-5(19-3-18-4)2-17-11-9(15)7(13)6(12)8(14)10(11)16/h3,17H,2H2,1H3,(H,18,19)
InChIKeyLZNZWPOWUCOKSY-UHFFFAOYSA-N
MW277.20 g/mol
LogP3.03
Rot. Bonds3

About 2,3,4,5,6-pentafluoro-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline

2,3,4,5,6-pentafluoro-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline (PubChem CID 115564140) has the molecular formula C11H8F5N3 and a molecular weight of 277.20 g/mol. Its IUPAC name is 2,3,4,5,6-pentafluoro-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name2,3,4,5,6-pentafluoro-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline
PubChem CID115564140
Molecular FormulaC11H8F5N3
Molecular Weight277.20 g/mol
Exact Mass277.06
IUPAC Name2,3,4,5,6-pentafluoro-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline
SMILESCc1[nH]cnc1CNc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C11H8F5N3/c1-4-5(19-3-18-4)2-17-11-9(15)7(13)6(12)8(14)10(11)16/h3,17H,2H2,1H3,(H,18,19)
InChIKeyLZNZWPOWUCOKSY-UHFFFAOYSA-N
XLogP3.03
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.20
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2,3-difluoro-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline
CID 62741383
4-bromo-2,6-dichloro-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline
CID 62748520
N-[(5-methyl-1H-imidazol-4-yl)methyl]pyrimidin-5-amine
CID 107587844
3-fluoro-5-methoxy-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline
CID 114262750
N-[(5-methyl-1H-imidazol-4-yl)methyl]propan-2-amine
CID 46784144
2-methyl-1-[(5-methyl-1H-imidazol-4-yl)methylamino]propan-2-ol
CID 65102733
N-[(5-methyl-1H-imidazol-4-yl)methyl]-1,3-thiazol-2-amine
CID 79046614
N-[(5-methyl-1H-imidazol-4-yl)methyl]-1H-pyrazol-4-amine
CID 62748699
4-ethoxy-3-fluoro-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline
CID 113399717
1-methyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]-3-propan-2-ylpyrazol-4-amine
CID 114262678
4-(difluoromethoxy)-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline
CID 62746905
methyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]boronamidic acid
CID 20634568

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentafluoro-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline?
The IUPAC name of 2,3,4,5,6-pentafluoro-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline (CID 115564140) is 2,3,4,5,6-pentafluoro-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline.
What is the SMILES notation for 2,3,4,5,6-pentafluoro-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline?
The canonical SMILES for 2,3,4,5,6-pentafluoro-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline is Cc1[nH]cnc1CNc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2,3,4,5,6-pentafluoro-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline?
The InChIKey is LZNZWPOWUCOKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F5N3/c1-4-5(19-3-18-4)2-17-11-9(15)7(13)6(12)8(14)10(11)16/h3,17H,2H2,1H3,(H,18,19).
What are the key properties of 2,3,4,5,6-pentafluoro-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline?
2,3,4,5,6-pentafluoro-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline has a molecular weight of 277.20 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentafluoro-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline is sourced from PubChem (CID 115564140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).