1-[5-chloro-4-(2-fluoro-4-pyridinyl)-1H-imidazol-2-yl]-2-phenylethanamine

C16H14ClFN4 — CID 77201526

IUPAC1-[5-chloro-4-(2-fluoro-4-pyridinyl)-1H-imidazol-2-yl]-2-phenylethanamine
SMILESNC(Cc1ccccc1)c1nc(-c2ccnc(F)c2)c(Cl)[nH]1
InChIInChI=1S/C16H14ClFN4/c17-15-14(11-6-7-20-13(18)9-11)21-16(22-15)12(19)8-10-4-2-1-3-5-10/h1-7,9,12H,8,19H2,(H,21,22)
InChIKeyOXAGBBZVQQOZTG-UHFFFAOYSA-N
MW316.77 g/mol
LogP3.51
Rot. Bonds4

About 1-[5-chloro-4-(2-fluoro-4-pyridinyl)-1H-imidazol-2-yl]-2-phenylethanamine

1-[5-chloro-4-(2-fluoro-4-pyridinyl)-1H-imidazol-2-yl]-2-phenylethanamine (PubChem CID 77201526) has the molecular formula C16H14ClFN4 and a molecular weight of 316.77 g/mol. Its IUPAC name is 1-[5-chloro-4-(2-fluoro-4-pyridinyl)-1H-imidazol-2-yl]-2-phenylethanamine.

Molecular Properties

Compound Name1-[5-chloro-4-(2-fluoro-4-pyridinyl)-1H-imidazol-2-yl]-2-phenylethanamine
PubChem CID77201526
Molecular FormulaC16H14ClFN4
Molecular Weight316.77 g/mol
Exact Mass316.09
IUPAC Name1-[5-chloro-4-(2-fluoro-4-pyridinyl)-1H-imidazol-2-yl]-2-phenylethanamine
SMILESNC(Cc1ccccc1)c1nc(-c2ccnc(F)c2)c(Cl)[nH]1
InChIInChI=1S/C16H14ClFN4/c17-15-14(11-6-7-20-13(18)9-11)21-16(22-15)12(19)8-10-4-2-1-3-5-10/h1-7,9,12H,8,19H2,(H,21,22)
InChIKeyOXAGBBZVQQOZTG-UHFFFAOYSA-N
XLogP3.51
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.77
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2-fluoro-4-pyridinyl)-4-pyridinyl]-2-phenylethanamine
CID 68934069
1-(5,6-dichloro-1H-benzimidazol-2-yl)-2-phenylethanamine
CID 82001742
1-(5-methyl-4-propan-2-yl-1H-imidazol-2-yl)-2-phenylethanamine
CID 114998039
4-[2-(1-amino-2-phenylethyl)-4-pyridinyl]pyridin-2-amine
CID 69195162
2-(3-fluorophenyl)-1-[6-(2-methoxy-4-pyridinyl)-1H-benzimidazol-2-yl]ethanamine
CID 77219863
tert-butyl N-[1-[5-chloro-4-(4-cyano-3-fluorophenyl)-1H-imidazol-2-yl]-2-phenylethyl]carbamate
CID 76693820
2-(3,4-difluorophenyl)-1-isoquinolin-1-ylethanamine
CID 82909646
1-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2-phenylethanamine
CID 43650613
1-(4-ethyl-5-propyl-1H-imidazol-2-yl)-2-phenylethanamine
CID 43650594
1-(4-chloro-3-fluorophenyl)-2-phenylethanamine
CID 107988729
1-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[(3-fluorophenyl)methyl]urea
CID 24765513
1-[(3-chloro-2-fluorophenyl)methyl]-3-[1-[5-chloro-4-(1H-indazol-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]urea
CID 143489718

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-4-(2-fluoro-4-pyridinyl)-1H-imidazol-2-yl]-2-phenylethanamine?
The IUPAC name of 1-[5-chloro-4-(2-fluoro-4-pyridinyl)-1H-imidazol-2-yl]-2-phenylethanamine (CID 77201526) is 1-[5-chloro-4-(2-fluoro-4-pyridinyl)-1H-imidazol-2-yl]-2-phenylethanamine.
What is the SMILES notation for 1-[5-chloro-4-(2-fluoro-4-pyridinyl)-1H-imidazol-2-yl]-2-phenylethanamine?
The canonical SMILES for 1-[5-chloro-4-(2-fluoro-4-pyridinyl)-1H-imidazol-2-yl]-2-phenylethanamine is NC(Cc1ccccc1)c1nc(-c2ccnc(F)c2)c(Cl)[nH]1.
What is the InChIKey of 1-[5-chloro-4-(2-fluoro-4-pyridinyl)-1H-imidazol-2-yl]-2-phenylethanamine?
The InChIKey is OXAGBBZVQQOZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN4/c17-15-14(11-6-7-20-13(18)9-11)21-16(22-15)12(19)8-10-4-2-1-3-5-10/h1-7,9,12H,8,19H2,(H,21,22).
What are the key properties of 1-[5-chloro-4-(2-fluoro-4-pyridinyl)-1H-imidazol-2-yl]-2-phenylethanamine?
1-[5-chloro-4-(2-fluoro-4-pyridinyl)-1H-imidazol-2-yl]-2-phenylethanamine has a molecular weight of 316.77 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-4-(2-fluoro-4-pyridinyl)-1H-imidazol-2-yl]-2-phenylethanamine is sourced from PubChem (CID 77201526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).