(1S)-3-(3-bromothiophen-2-yl)-1-(4,4-difluorocyclohexyl)-3-imidazol-1-ylpropan-1-ol

C16H19BrF2N2OS — CID 130360707

IUPAC(1S)-3-(3-bromothiophen-2-yl)-1-(4,4-difluorocyclohexyl)-3-imidazol-1-ylpropan-1-ol
SMILESO[C@@H](CC(c1sccc1Br)n1ccnc1)C1CCC(F)(F)CC1
InChIInChI=1S/C16H19BrF2N2OS/c17-12-3-8-23-15(12)13(21-7-6-20-10-21)9-14(22)11-1-4-16(18,19)5-2-11/h3,6-8,10-11,13-14,22H,1-2,4-5,9H2/t13?,14-/m0/s1
InChIKeyOLOMNEIBHKDJFN-KZUDCZAMSA-N
MW405.31 g/mol
LogP4.87
Rot. Bonds5

About (1S)-3-(3-bromothiophen-2-yl)-1-(4,4-difluorocyclohexyl)-3-imidazol-1-ylpropan-1-ol

(1S)-3-(3-bromothiophen-2-yl)-1-(4,4-difluorocyclohexyl)-3-imidazol-1-ylpropan-1-ol (PubChem CID 130360707) has the molecular formula C16H19BrF2N2OS and a molecular weight of 405.31 g/mol. Its IUPAC name is (1S)-3-(3-bromothiophen-2-yl)-1-(4,4-difluorocyclohexyl)-3-imidazol-1-ylpropan-1-ol.

Molecular Properties

Compound Name(1S)-3-(3-bromothiophen-2-yl)-1-(4,4-difluorocyclohexyl)-3-imidazol-1-ylpropan-1-ol
PubChem CID130360707
Molecular FormulaC16H19BrF2N2OS
Molecular Weight405.31 g/mol
Exact Mass404.04
IUPAC Name(1S)-3-(3-bromothiophen-2-yl)-1-(4,4-difluorocyclohexyl)-3-imidazol-1-ylpropan-1-ol
SMILESO[C@@H](CC(c1sccc1Br)n1ccnc1)C1CCC(F)(F)CC1
InChIInChI=1S/C16H19BrF2N2OS/c17-12-3-8-23-15(12)13(21-7-6-20-10-21)9-14(22)11-1-4-16(18,19)5-2-11/h3,6-8,10-11,13-14,22H,1-2,4-5,9H2/t13?,14-/m0/s1
InChIKeyOLOMNEIBHKDJFN-KZUDCZAMSA-N
XLogP4.87
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.31
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-3-(3-bromothiophen-2-yl)-1-(4,4-difluorocyclohexyl)-3-imidazol-1-ylpropan-1-ol?
The IUPAC name of (1S)-3-(3-bromothiophen-2-yl)-1-(4,4-difluorocyclohexyl)-3-imidazol-1-ylpropan-1-ol (CID 130360707) is (1S)-3-(3-bromothiophen-2-yl)-1-(4,4-difluorocyclohexyl)-3-imidazol-1-ylpropan-1-ol.
What is the SMILES notation for (1S)-3-(3-bromothiophen-2-yl)-1-(4,4-difluorocyclohexyl)-3-imidazol-1-ylpropan-1-ol?
The canonical SMILES for (1S)-3-(3-bromothiophen-2-yl)-1-(4,4-difluorocyclohexyl)-3-imidazol-1-ylpropan-1-ol is O[C@@H](CC(c1sccc1Br)n1ccnc1)C1CCC(F)(F)CC1.
What is the InChIKey of (1S)-3-(3-bromothiophen-2-yl)-1-(4,4-difluorocyclohexyl)-3-imidazol-1-ylpropan-1-ol?
The InChIKey is OLOMNEIBHKDJFN-KZUDCZAMSA-N. The full InChI is InChI=1S/C16H19BrF2N2OS/c17-12-3-8-23-15(12)13(21-7-6-20-10-21)9-14(22)11-1-4-16(18,19)5-2-11/h3,6-8,10-11,13-14,22H,1-2,4-5,9H2/t13?,14-/m0/s1.
What are the key properties of (1S)-3-(3-bromothiophen-2-yl)-1-(4,4-difluorocyclohexyl)-3-imidazol-1-ylpropan-1-ol?
(1S)-3-(3-bromothiophen-2-yl)-1-(4,4-difluorocyclohexyl)-3-imidazol-1-ylpropan-1-ol has a molecular weight of 405.31 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-(3-bromothiophen-2-yl)-1-(4,4-difluorocyclohexyl)-3-imidazol-1-ylpropan-1-ol is sourced from PubChem (CID 130360707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).