4,4-dimethyl-1-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]cyclohexan-1-ol

C12H18F3N3OS — CID 114449710

IUPAC4,4-dimethyl-1-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]cyclohexan-1-ol
SMILESCC1(C)CCC(O)(CNc2nnc(C(F)(F)F)s2)CC1
InChIInChI=1S/C12H18F3N3OS/c1-10(2)3-5-11(19,6-4-10)7-16-9-18-17-8(20-9)12(13,14)15/h19H,3-7H2,1-2H3,(H,16,18)
InChIKeyUXPUSJFCKYDUJQ-UHFFFAOYSA-N
MW309.36 g/mol
LogP3.30
Rot. Bonds3

About 4,4-dimethyl-1-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]cyclohexan-1-ol

4,4-dimethyl-1-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]cyclohexan-1-ol (PubChem CID 114449710) has the molecular formula C12H18F3N3OS and a molecular weight of 309.36 g/mol. Its IUPAC name is 4,4-dimethyl-1-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]cyclohexan-1-ol.

Molecular Properties

Compound Name4,4-dimethyl-1-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]cyclohexan-1-ol
PubChem CID114449710
Molecular FormulaC12H18F3N3OS
Molecular Weight309.36 g/mol
Exact Mass309.11
IUPAC Name4,4-dimethyl-1-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]cyclohexan-1-ol
SMILESCC1(C)CCC(O)(CNc2nnc(C(F)(F)F)s2)CC1
InChIInChI=1S/C12H18F3N3OS/c1-10(2)3-5-11(19,6-4-10)7-16-9-18-17-8(20-9)12(13,14)15/h19H,3-7H2,1-2H3,(H,16,18)
InChIKeyUXPUSJFCKYDUJQ-UHFFFAOYSA-N
XLogP3.30
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4,4-dimethyl-1-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]cyclohexan-1-ol with MolForge

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Related Compounds

1-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]cyclobutan-1-ol
CID 114448526
N-[(1-propan-2-ylcyclopropyl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 104924706
2-[1-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]cyclopropyl]ethanol
CID 114749641
1-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]cyclobutane-1-carboxylic acid
CID 114449455
1-[(1-hydroxycyclobutyl)methyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
CID 111437559
1-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]cycloheptane-1-carboxylic acid
CID 114449454
4,4-dimethyl-1-[(1,3,4-thiadiazol-2-ylamino)methyl]cyclohexan-1-ol
CID 65118280
N',N'-dimethyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]ethane-1,2-diamine
CID 114448040
[(1S,2S)-1-methyl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]cyclopentyl]methanol
CID 99700162
[1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]cyclobutyl]methanol
CID 114448761
2-methyl-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-2-ol
CID 114448469
4-methyl-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]cyclohexane-1-carboxylic acid
CID 114449330

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]cyclohexan-1-ol?
The IUPAC name of 4,4-dimethyl-1-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]cyclohexan-1-ol (CID 114449710) is 4,4-dimethyl-1-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]cyclohexan-1-ol.
What is the SMILES notation for 4,4-dimethyl-1-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]cyclohexan-1-ol?
The canonical SMILES for 4,4-dimethyl-1-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]cyclohexan-1-ol is CC1(C)CCC(O)(CNc2nnc(C(F)(F)F)s2)CC1.
What is the InChIKey of 4,4-dimethyl-1-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]cyclohexan-1-ol?
The InChIKey is UXPUSJFCKYDUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3OS/c1-10(2)3-5-11(19,6-4-10)7-16-9-18-17-8(20-9)12(13,14)15/h19H,3-7H2,1-2H3,(H,16,18).
What are the key properties of 4,4-dimethyl-1-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]cyclohexan-1-ol?
4,4-dimethyl-1-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]cyclohexan-1-ol has a molecular weight of 309.36 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]cyclohexan-1-ol is sourced from PubChem (CID 114449710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).