4-[1-[(3-chloro-2-fluorophenyl)methyl]imidazol-2-yl]aniline

C16H13ClFN3 — CID 102855873

IUPAC4-[1-[(3-chloro-2-fluorophenyl)methyl]imidazol-2-yl]aniline
SMILESNc1ccc(-c2nccn2Cc2cccc(Cl)c2F)cc1
InChIInChI=1S/C16H13ClFN3/c17-14-3-1-2-12(15(14)18)10-21-9-8-20-16(21)11-4-6-13(19)7-5-11/h1-9H,10,19H2
InChIKeyLDUMJGNGZSCPAQ-UHFFFAOYSA-N
MW301.75 g/mol
LogP3.97
Rot. Bonds3

About 4-[1-[(3-chloro-2-fluorophenyl)methyl]imidazol-2-yl]aniline

4-[1-[(3-chloro-2-fluorophenyl)methyl]imidazol-2-yl]aniline (PubChem CID 102855873) has the molecular formula C16H13ClFN3 and a molecular weight of 301.75 g/mol. Its IUPAC name is 4-[1-[(3-chloro-2-fluorophenyl)methyl]imidazol-2-yl]aniline.

Molecular Properties

Compound Name4-[1-[(3-chloro-2-fluorophenyl)methyl]imidazol-2-yl]aniline
PubChem CID102855873
Molecular FormulaC16H13ClFN3
Molecular Weight301.75 g/mol
Exact Mass301.08
IUPAC Name4-[1-[(3-chloro-2-fluorophenyl)methyl]imidazol-2-yl]aniline
SMILESNc1ccc(-c2nccn2Cc2cccc(Cl)c2F)cc1
InChIInChI=1S/C16H13ClFN3/c17-14-3-1-2-12(15(14)18)10-21-9-8-20-16(21)11-4-6-13(19)7-5-11/h1-9H,10,19H2
InChIKeyLDUMJGNGZSCPAQ-UHFFFAOYSA-N
XLogP3.97
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.75
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-[(3-chloro-2-fluorophenyl)methyl]imidazol-2-yl]methyl]ethanamine
CID 102856727
3-[1-[(2,4-difluorophenyl)methyl]imidazol-2-yl]aniline
CID 62197808
4-[1-[(3-bromo-5-fluorophenyl)methyl]imidazol-2-yl]aniline
CID 79700240
2-[(2-pyridin-4-ylimidazol-1-yl)methyl]aniline
CID 82558959
4-[[2-[4-(dimethylamino)phenyl]imidazol-1-yl]methyl]aniline
CID 82559230
4,5-dichloro-1-[(3-chloro-2-fluorophenyl)methyl]imidazole
CID 167943979
3-[[2-(4-bromophenyl)imidazol-1-yl]methyl]aniline
CID 82559674
1-[(2-chlorophenyl)methyl]imidazol-2-amine
CID 54593550
5,6-dichloro-3-[(3-chloro-2-fluorophenyl)methyl]pyrimidin-4-one
CID 102858179
5-amino-3-bromo-1-[(3-chloro-2-fluorophenyl)methyl]pyridin-2-one
CID 102855891
2-(3-chloro-2-fluorophenyl)-1-(1-propylimidazol-2-yl)ethanamine
CID 82805348
3-[2-(4-aminophenyl)imidazol-1-yl]propanamide
CID 60998965

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(3-chloro-2-fluorophenyl)methyl]imidazol-2-yl]aniline?
The IUPAC name of 4-[1-[(3-chloro-2-fluorophenyl)methyl]imidazol-2-yl]aniline (CID 102855873) is 4-[1-[(3-chloro-2-fluorophenyl)methyl]imidazol-2-yl]aniline.
What is the SMILES notation for 4-[1-[(3-chloro-2-fluorophenyl)methyl]imidazol-2-yl]aniline?
The canonical SMILES for 4-[1-[(3-chloro-2-fluorophenyl)methyl]imidazol-2-yl]aniline is Nc1ccc(-c2nccn2Cc2cccc(Cl)c2F)cc1.
What is the InChIKey of 4-[1-[(3-chloro-2-fluorophenyl)methyl]imidazol-2-yl]aniline?
The InChIKey is LDUMJGNGZSCPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN3/c17-14-3-1-2-12(15(14)18)10-21-9-8-20-16(21)11-4-6-13(19)7-5-11/h1-9H,10,19H2.
What are the key properties of 4-[1-[(3-chloro-2-fluorophenyl)methyl]imidazol-2-yl]aniline?
4-[1-[(3-chloro-2-fluorophenyl)methyl]imidazol-2-yl]aniline has a molecular weight of 301.75 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(3-chloro-2-fluorophenyl)methyl]imidazol-2-yl]aniline is sourced from PubChem (CID 102855873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).