(1S)-1-[3-[(3-chloro-4-fluorophenyl)methyl]imidazol-4-yl]ethanamine

C12H13ClFN3 — CID 104942900

IUPAC(1S)-1-[3-[(3-chloro-4-fluorophenyl)methyl]imidazol-4-yl]ethanamine
SMILESC[C@H](N)c1cncn1Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H13ClFN3/c1-8(15)12-5-16-7-17(12)6-9-2-3-11(14)10(13)4-9/h2-5,7-8H,6,15H2,1H3/t8-/m0/s1
InChIKeyFSDXIBABAXQCKC-QMMMGPOBSA-N
MW253.71 g/mol
LogP2.74
Rot. Bonds3

About (1S)-1-[3-[(3-chloro-4-fluorophenyl)methyl]imidazol-4-yl]ethanamine

(1S)-1-[3-[(3-chloro-4-fluorophenyl)methyl]imidazol-4-yl]ethanamine (PubChem CID 104942900) has the molecular formula C12H13ClFN3 and a molecular weight of 253.71 g/mol. Its IUPAC name is (1S)-1-[3-[(3-chloro-4-fluorophenyl)methyl]imidazol-4-yl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[3-[(3-chloro-4-fluorophenyl)methyl]imidazol-4-yl]ethanamine
PubChem CID104942900
Molecular FormulaC12H13ClFN3
Molecular Weight253.71 g/mol
Exact Mass253.08
IUPAC Name(1S)-1-[3-[(3-chloro-4-fluorophenyl)methyl]imidazol-4-yl]ethanamine
SMILESC[C@H](N)c1cncn1Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H13ClFN3/c1-8(15)12-5-16-7-17(12)6-9-2-3-11(14)10(13)4-9/h2-5,7-8H,6,15H2,1H3/t8-/m0/s1
InChIKeyFSDXIBABAXQCKC-QMMMGPOBSA-N
XLogP2.74
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.71
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-1-[3-[(3-bromophenyl)methyl]imidazol-4-yl]ethanamine
CID 104942801
(1R)-1-[3-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]ethanamine
CID 104941659
(1R)-1-[3-[(6-methyl-3-pyridinyl)methyl]imidazol-4-yl]ethanamine
CID 104943054
(1S)-1-[3-(2-aminoethyl)imidazol-4-yl]ethanamine
CID 104942319
(1R)-1-[3-[(3-nitrophenyl)methyl]imidazol-4-yl]ethanamine
CID 104942893
1-(3-chloro-4-fluorophenyl)propan-2-amine
CID 55254568
1-[3-(4-chloro-3-fluorophenyl)imidazol-4-yl]ethanamine
CID 114705178
1-[3-(2,2-dimethylpropyl)imidazol-4-yl]ethanamine
CID 114704468
[3-[(4-chlorophenyl)methyl]imidazol-4-yl]-(oxolan-3-yl)methanamine
CID 114715939
(1R)-1-[3-(2,5-dichlorophenyl)imidazol-4-yl]ethanamine
CID 104941597
(1R)-1-[3-[(1-methylpyrazol-3-yl)methyl]imidazol-4-yl]ethanamine
CID 104943545
1-[(3-chloro-4-fluorophenyl)methyl]-4-methyl-N-propan-2-ylimidazol-2-amine
CID 106570211

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-[(3-chloro-4-fluorophenyl)methyl]imidazol-4-yl]ethanamine?
The IUPAC name of (1S)-1-[3-[(3-chloro-4-fluorophenyl)methyl]imidazol-4-yl]ethanamine (CID 104942900) is (1S)-1-[3-[(3-chloro-4-fluorophenyl)methyl]imidazol-4-yl]ethanamine.
What is the SMILES notation for (1S)-1-[3-[(3-chloro-4-fluorophenyl)methyl]imidazol-4-yl]ethanamine?
The canonical SMILES for (1S)-1-[3-[(3-chloro-4-fluorophenyl)methyl]imidazol-4-yl]ethanamine is C[C@H](N)c1cncn1Cc1ccc(F)c(Cl)c1.
What is the InChIKey of (1S)-1-[3-[(3-chloro-4-fluorophenyl)methyl]imidazol-4-yl]ethanamine?
The InChIKey is FSDXIBABAXQCKC-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H13ClFN3/c1-8(15)12-5-16-7-17(12)6-9-2-3-11(14)10(13)4-9/h2-5,7-8H,6,15H2,1H3/t8-/m0/s1.
What are the key properties of (1S)-1-[3-[(3-chloro-4-fluorophenyl)methyl]imidazol-4-yl]ethanamine?
(1S)-1-[3-[(3-chloro-4-fluorophenyl)methyl]imidazol-4-yl]ethanamine has a molecular weight of 253.71 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-[(3-chloro-4-fluorophenyl)methyl]imidazol-4-yl]ethanamine is sourced from PubChem (CID 104942900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).