(2S)-2-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-3-methylbutan-1-ol

C10H17F2N3O — CID 79250495

IUPAC(2S)-2-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-3-methylbutan-1-ol
SMILESCC(C)[C@@H](CO)NCc1nccn1C(F)F
InChIInChI=1S/C10H17F2N3O/c1-7(2)8(6-16)14-5-9-13-3-4-15(9)10(11)12/h3-4,7-8,10,14,16H,5-6H2,1-2H3/t8-/m1/s1
InChIKeyOZBBHMRTVWKXHL-MRVPVSSYSA-N
MW233.26 g/mol
LogP1.38
Rot. Bonds6

About (2S)-2-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-3-methylbutan-1-ol

(2S)-2-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-3-methylbutan-1-ol (PubChem CID 79250495) has the molecular formula C10H17F2N3O and a molecular weight of 233.26 g/mol. Its IUPAC name is (2S)-2-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name(2S)-2-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-3-methylbutan-1-ol
PubChem CID79250495
Molecular FormulaC10H17F2N3O
Molecular Weight233.26 g/mol
Exact Mass233.13
IUPAC Name(2S)-2-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-3-methylbutan-1-ol
SMILESCC(C)[C@@H](CO)NCc1nccn1C(F)F
InChIInChI=1S/C10H17F2N3O/c1-7(2)8(6-16)14-5-9-13-3-4-15(9)10(11)12/h3-4,7-8,10,14,16H,5-6H2,1-2H3/t8-/m1/s1
InChIKeyOZBBHMRTVWKXHL-MRVPVSSYSA-N
XLogP1.38
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.26
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-3-methylbutan-1-ol?
The IUPAC name of (2S)-2-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-3-methylbutan-1-ol (CID 79250495) is (2S)-2-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-3-methylbutan-1-ol.
What is the SMILES notation for (2S)-2-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-3-methylbutan-1-ol?
The canonical SMILES for (2S)-2-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-3-methylbutan-1-ol is CC(C)[C@@H](CO)NCc1nccn1C(F)F.
What is the InChIKey of (2S)-2-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-3-methylbutan-1-ol?
The InChIKey is OZBBHMRTVWKXHL-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H17F2N3O/c1-7(2)8(6-16)14-5-9-13-3-4-15(9)10(11)12/h3-4,7-8,10,14,16H,5-6H2,1-2H3/t8-/m1/s1.
What are the key properties of (2S)-2-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-3-methylbutan-1-ol?
(2S)-2-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-3-methylbutan-1-ol has a molecular weight of 233.26 g/mol, XLogP of 1.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-3-methylbutan-1-ol is sourced from PubChem (CID 79250495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).