(1S)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-thiophen-2-ylethanamine

C11H13F2N3S — CID 81408360

IUPAC(1S)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-thiophen-2-ylethanamine
SMILESC[C@H](NCc1nccn1C(F)F)c1cccs1
InChIInChI=1S/C11H13F2N3S/c1-8(9-3-2-6-17-9)15-7-10-14-4-5-16(10)11(12)13/h2-6,8,11,15H,7H2,1H3/t8-/m0/s1
InChIKeyZHWZCCHKYNTEAI-QMMMGPOBSA-N
MW257.31 g/mol
LogP3.19
Rot. Bonds5

About (1S)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-thiophen-2-ylethanamine

(1S)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-thiophen-2-ylethanamine (PubChem CID 81408360) has the molecular formula C11H13F2N3S and a molecular weight of 257.31 g/mol. Its IUPAC name is (1S)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-thiophen-2-ylethanamine.

Molecular Properties

Compound Name(1S)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-thiophen-2-ylethanamine
PubChem CID81408360
Molecular FormulaC11H13F2N3S
Molecular Weight257.31 g/mol
Exact Mass257.08
IUPAC Name(1S)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-thiophen-2-ylethanamine
SMILESC[C@H](NCc1nccn1C(F)F)c1cccs1
InChIInChI=1S/C11H13F2N3S/c1-8(9-3-2-6-17-9)15-7-10-14-4-5-16(10)11(12)13/h2-6,8,11,15H,7H2,1H3/t8-/m0/s1
InChIKeyZHWZCCHKYNTEAI-QMMMGPOBSA-N
XLogP3.19
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-N-[(1-ethylimidazol-2-yl)methyl]-1-thiophen-2-ylethanamine
CID 81398756
(1S)-1-(4-fluorophenyl)-N-[(1-propan-2-ylimidazol-2-yl)methyl]-1-thiophen-2-ylmethanamine
CID 97224144
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]butan-2-amine
CID 43111973
(2S)-2-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-3-methylbutan-1-ol
CID 79250495
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylpentan-2-amine
CID 63837939
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-methoxybutan-2-amine
CID 115714090
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111673117
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethylsulfanylpropan-2-amine
CID 115660800
(1S)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-thiophen-2-ylethanamine
CID 81409230
N-(1,2-oxazol-5-ylmethyl)-1-thiophen-2-ylethanamine
CID 103605426
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350505
(1S)-1-thiophen-2-yl-N-(thiophen-2-ylmethyl)ethanamine
CID 28668621

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-thiophen-2-ylethanamine?
The IUPAC name of (1S)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-thiophen-2-ylethanamine (CID 81408360) is (1S)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-thiophen-2-ylethanamine.
What is the SMILES notation for (1S)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-thiophen-2-ylethanamine?
The canonical SMILES for (1S)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-thiophen-2-ylethanamine is C[C@H](NCc1nccn1C(F)F)c1cccs1.
What is the InChIKey of (1S)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-thiophen-2-ylethanamine?
The InChIKey is ZHWZCCHKYNTEAI-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H13F2N3S/c1-8(9-3-2-6-17-9)15-7-10-14-4-5-16(10)11(12)13/h2-6,8,11,15H,7H2,1H3/t8-/m0/s1.
What are the key properties of (1S)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-thiophen-2-ylethanamine?
(1S)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-thiophen-2-ylethanamine has a molecular weight of 257.31 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-thiophen-2-ylethanamine is sourced from PubChem (CID 81408360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).