(1S)-1-[1-[4-(difluoromethyl)-3-fluorophenyl]imidazol-4-yl]ethanamine;hydrochloride

C12H13ClF3N3 — CID 90422921

IUPAC(1S)-1-[1-[4-(difluoromethyl)-3-fluorophenyl]imidazol-4-yl]ethanamine;hydrochloride
SMILESC[C@H](N)c1cn(-c2ccc(C(F)F)c(F)c2)cn1.Cl
InChIInChI=1S/C12H12F3N3.ClH/c1-7(16)11-5-18(6-17-11)8-2-3-9(12(14)15)10(13)4-8;/h2-7,12H,16H2,1H3;1H/t7-;/m0./s1
InChIKeyBADNCYCWTBVDAB-FJXQXJEOSA-N
MW291.70 g/mol
LogP3.39
Rot. Bonds3

About (1S)-1-[1-[4-(difluoromethyl)-3-fluorophenyl]imidazol-4-yl]ethanamine;hydrochloride

(1S)-1-[1-[4-(difluoromethyl)-3-fluorophenyl]imidazol-4-yl]ethanamine;hydrochloride (PubChem CID 90422921) has the molecular formula C12H13ClF3N3 and a molecular weight of 291.70 g/mol. Its IUPAC name is (1S)-1-[1-[4-(difluoromethyl)-3-fluorophenyl]imidazol-4-yl]ethanamine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-[1-[4-(difluoromethyl)-3-fluorophenyl]imidazol-4-yl]ethanamine;hydrochloride
PubChem CID90422921
Molecular FormulaC12H13ClF3N3
Molecular Weight291.70 g/mol
Exact Mass291.08
IUPAC Name(1S)-1-[1-[4-(difluoromethyl)-3-fluorophenyl]imidazol-4-yl]ethanamine;hydrochloride
SMILESC[C@H](N)c1cn(-c2ccc(C(F)F)c(F)c2)cn1.Cl
InChIInChI=1S/C12H12F3N3.ClH/c1-7(16)11-5-18(6-17-11)8-2-3-9(12(14)15)10(13)4-8;/h2-7,12H,16H2,1H3;1H/t7-;/m0./s1
InChIKeyBADNCYCWTBVDAB-FJXQXJEOSA-N
XLogP3.39
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.70
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[1-[4-(difluoromethyl)-3-fluorophenyl]imidazol-4-yl]ethanamine;hydrochloride?
The IUPAC name of (1S)-1-[1-[4-(difluoromethyl)-3-fluorophenyl]imidazol-4-yl]ethanamine;hydrochloride (CID 90422921) is (1S)-1-[1-[4-(difluoromethyl)-3-fluorophenyl]imidazol-4-yl]ethanamine;hydrochloride.
What is the SMILES notation for (1S)-1-[1-[4-(difluoromethyl)-3-fluorophenyl]imidazol-4-yl]ethanamine;hydrochloride?
The canonical SMILES for (1S)-1-[1-[4-(difluoromethyl)-3-fluorophenyl]imidazol-4-yl]ethanamine;hydrochloride is C[C@H](N)c1cn(-c2ccc(C(F)F)c(F)c2)cn1.Cl.
What is the InChIKey of (1S)-1-[1-[4-(difluoromethyl)-3-fluorophenyl]imidazol-4-yl]ethanamine;hydrochloride?
The InChIKey is BADNCYCWTBVDAB-FJXQXJEOSA-N. The full InChI is InChI=1S/C12H12F3N3.ClH/c1-7(16)11-5-18(6-17-11)8-2-3-9(12(14)15)10(13)4-8;/h2-7,12H,16H2,1H3;1H/t7-;/m0./s1.
What are the key properties of (1S)-1-[1-[4-(difluoromethyl)-3-fluorophenyl]imidazol-4-yl]ethanamine;hydrochloride?
(1S)-1-[1-[4-(difluoromethyl)-3-fluorophenyl]imidazol-4-yl]ethanamine;hydrochloride has a molecular weight of 291.70 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[1-[4-(difluoromethyl)-3-fluorophenyl]imidazol-4-yl]ethanamine;hydrochloride is sourced from PubChem (CID 90422921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).