1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-4-(trifluoromethyl)cyclohexan-1-amine

C14H19F3N2S — CID 64754916

IUPAC1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-4-(trifluoromethyl)cyclohexan-1-amine
SMILESNC1(c2nc3c(s2)CCCC3)CCC(C(F)(F)F)CC1
InChIInChI=1S/C14H19F3N2S/c15-14(16,17)9-5-7-13(18,8-6-9)12-19-10-3-1-2-4-11(10)20-12/h9H,1-8,18H2
InChIKeyVOUIFGRWEKOMHL-UHFFFAOYSA-N
MW304.38 g/mol
LogP3.93
Rot. Bonds1

About 1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-4-(trifluoromethyl)cyclohexan-1-amine

1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-4-(trifluoromethyl)cyclohexan-1-amine (PubChem CID 64754916) has the molecular formula C14H19F3N2S and a molecular weight of 304.38 g/mol. Its IUPAC name is 1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-4-(trifluoromethyl)cyclohexan-1-amine.

Molecular Properties

Compound Name1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-4-(trifluoromethyl)cyclohexan-1-amine
PubChem CID64754916
Molecular FormulaC14H19F3N2S
Molecular Weight304.38 g/mol
Exact Mass304.12
IUPAC Name1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-4-(trifluoromethyl)cyclohexan-1-amine
SMILESNC1(c2nc3c(s2)CCCC3)CCC(C(F)(F)F)CC1
InChIInChI=1S/C14H19F3N2S/c15-14(16,17)9-5-7-13(18,8-6-9)12-19-10-3-1-2-4-11(10)20-12/h9H,1-8,18H2
InChIKeyVOUIFGRWEKOMHL-UHFFFAOYSA-N
XLogP3.93
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-4-(trifluoromethyl)cyclohexan-1-amine?
The IUPAC name of 1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-4-(trifluoromethyl)cyclohexan-1-amine (CID 64754916) is 1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-4-(trifluoromethyl)cyclohexan-1-amine.
What is the SMILES notation for 1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-4-(trifluoromethyl)cyclohexan-1-amine?
The canonical SMILES for 1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-4-(trifluoromethyl)cyclohexan-1-amine is NC1(c2nc3c(s2)CCCC3)CCC(C(F)(F)F)CC1.
What is the InChIKey of 1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-4-(trifluoromethyl)cyclohexan-1-amine?
The InChIKey is VOUIFGRWEKOMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2S/c15-14(16,17)9-5-7-13(18,8-6-9)12-19-10-3-1-2-4-11(10)20-12/h9H,1-8,18H2.
What are the key properties of 1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-4-(trifluoromethyl)cyclohexan-1-amine?
1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-4-(trifluoromethyl)cyclohexan-1-amine has a molecular weight of 304.38 g/mol, XLogP of 3.93, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-4-(trifluoromethyl)cyclohexan-1-amine is sourced from PubChem (CID 64754916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).