2-chloro-4-fluoro-N-[(4-imidazol-1-ylphenyl)methyl]aniline

C16H13ClFN3 — CID 43229813

IUPAC2-chloro-4-fluoro-N-[(4-imidazol-1-ylphenyl)methyl]aniline
SMILESFc1ccc(NCc2ccc(-n3ccnc3)cc2)c(Cl)c1
InChIInChI=1S/C16H13ClFN3/c17-15-9-13(18)3-6-16(15)20-10-12-1-4-14(5-2-12)21-8-7-19-11-21/h1-9,11,20H,10H2
InChIKeyFYVRXXCFNJTRNM-UHFFFAOYSA-N
MW301.75 g/mol
LogP4.28
Rot. Bonds4

About 2-chloro-4-fluoro-N-[(4-imidazol-1-ylphenyl)methyl]aniline

2-chloro-4-fluoro-N-[(4-imidazol-1-ylphenyl)methyl]aniline (PubChem CID 43229813) has the molecular formula C16H13ClFN3 and a molecular weight of 301.75 g/mol. Its IUPAC name is 2-chloro-4-fluoro-N-[(4-imidazol-1-ylphenyl)methyl]aniline.

Molecular Properties

Compound Name2-chloro-4-fluoro-N-[(4-imidazol-1-ylphenyl)methyl]aniline
PubChem CID43229813
Molecular FormulaC16H13ClFN3
Molecular Weight301.75 g/mol
Exact Mass301.08
IUPAC Name2-chloro-4-fluoro-N-[(4-imidazol-1-ylphenyl)methyl]aniline
SMILESFc1ccc(NCc2ccc(-n3ccnc3)cc2)c(Cl)c1
InChIInChI=1S/C16H13ClFN3/c17-15-9-13(18)3-6-16(15)20-10-12-1-4-14(5-2-12)21-8-7-19-11-21/h1-9,11,20H,10H2
InChIKeyFYVRXXCFNJTRNM-UHFFFAOYSA-N
XLogP4.28
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.75
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,5-dichloro-N-[(4-imidazol-1-ylphenyl)methyl]aniline
CID 43229402
3-chloro-N-[(4-imidazol-1-ylphenyl)methyl]-4-methylaniline
CID 43229429
4-[(4-imidazol-1-ylphenyl)methylamino]phenol
CID 43790371
4-fluoro-N-[(4-imidazol-1-ylphenyl)methyl]-2-methylbenzenesulfonamide
CID 95176032
2-bromo-N-[(4-imidazol-1-ylphenyl)methyl]-5-methylaniline
CID 82745549
N-[(4-imidazol-1-ylphenyl)methyl]aniline
CID 43229289
1-(4-fluorophenyl)imidazole;hydrobromide
CID 175571353
4-[(2-chloro-4-fluoroanilino)methyl]benzonitrile
CID 28843551
4-[(2-chloro-4-fluoroanilino)methyl]benzoic acid
CID 55049785
3-bromo-N-[(4-imidazol-1-ylphenyl)methyl]-2-methylaniline
CID 107630089
2,5-dichloro-N-[(4-imidazol-1-ylphenyl)methyl]benzenesulfonamide
CID 99951065
2-chloro-4-fluoro-N-[(6-methyl-3-pyridinyl)methyl]aniline
CID 104821823

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-N-[(4-imidazol-1-ylphenyl)methyl]aniline?
The IUPAC name of 2-chloro-4-fluoro-N-[(4-imidazol-1-ylphenyl)methyl]aniline (CID 43229813) is 2-chloro-4-fluoro-N-[(4-imidazol-1-ylphenyl)methyl]aniline.
What is the SMILES notation for 2-chloro-4-fluoro-N-[(4-imidazol-1-ylphenyl)methyl]aniline?
The canonical SMILES for 2-chloro-4-fluoro-N-[(4-imidazol-1-ylphenyl)methyl]aniline is Fc1ccc(NCc2ccc(-n3ccnc3)cc2)c(Cl)c1.
What is the InChIKey of 2-chloro-4-fluoro-N-[(4-imidazol-1-ylphenyl)methyl]aniline?
The InChIKey is FYVRXXCFNJTRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN3/c17-15-9-13(18)3-6-16(15)20-10-12-1-4-14(5-2-12)21-8-7-19-11-21/h1-9,11,20H,10H2.
What are the key properties of 2-chloro-4-fluoro-N-[(4-imidazol-1-ylphenyl)methyl]aniline?
2-chloro-4-fluoro-N-[(4-imidazol-1-ylphenyl)methyl]aniline has a molecular weight of 301.75 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-N-[(4-imidazol-1-ylphenyl)methyl]aniline is sourced from PubChem (CID 43229813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).