N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-methylsulfanylcyclohexan-1-amine

C12H19F2N3S — CID 114123411

IUPACN-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-methylsulfanylcyclohexan-1-amine
SMILESCSC1CCC(NCc2nccn2C(F)F)CC1
InChIInChI=1S/C12H19F2N3S/c1-18-10-4-2-9(3-5-10)16-8-11-15-6-7-17(11)12(13)14/h6-7,9-10,12,16H,2-5,8H2,1H3
InChIKeyOKRBQEKJERQNMS-UHFFFAOYSA-N
MW275.37 g/mol
LogP3.04
Rot. Bonds5

About N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-methylsulfanylcyclohexan-1-amine

N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-methylsulfanylcyclohexan-1-amine (PubChem CID 114123411) has the molecular formula C12H19F2N3S and a molecular weight of 275.37 g/mol. Its IUPAC name is N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-methylsulfanylcyclohexan-1-amine.

Molecular Properties

Compound NameN-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-methylsulfanylcyclohexan-1-amine
PubChem CID114123411
Molecular FormulaC12H19F2N3S
Molecular Weight275.37 g/mol
Exact Mass275.13
IUPAC NameN-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-methylsulfanylcyclohexan-1-amine
SMILESCSC1CCC(NCc2nccn2C(F)F)CC1
InChIInChI=1S/C12H19F2N3S/c1-18-10-4-2-9(3-5-10)16-8-11-15-6-7-17(11)12(13)14/h6-7,9-10,12,16H,2-5,8H2,1H3
InChIKeyOKRBQEKJERQNMS-UHFFFAOYSA-N
XLogP3.04
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-methylsulfanylcyclohexan-1-amine?
The IUPAC name of N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-methylsulfanylcyclohexan-1-amine (CID 114123411) is N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-methylsulfanylcyclohexan-1-amine.
What is the SMILES notation for N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-methylsulfanylcyclohexan-1-amine?
The canonical SMILES for N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-methylsulfanylcyclohexan-1-amine is CSC1CCC(NCc2nccn2C(F)F)CC1.
What is the InChIKey of N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-methylsulfanylcyclohexan-1-amine?
The InChIKey is OKRBQEKJERQNMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2N3S/c1-18-10-4-2-9(3-5-10)16-8-11-15-6-7-17(11)12(13)14/h6-7,9-10,12,16H,2-5,8H2,1H3.
What are the key properties of N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-methylsulfanylcyclohexan-1-amine?
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-methylsulfanylcyclohexan-1-amine has a molecular weight of 275.37 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-methylsulfanylcyclohexan-1-amine is sourced from PubChem (CID 114123411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).