1-(3,3-difluorocyclohexyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine

C12H18F2N2S — CID 114223762

IUPAC1-(3,3-difluorocyclohexyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine
SMILESCc1nc(CNCC2CCCC(F)(F)C2)cs1
InChIInChI=1S/C12H18F2N2S/c1-9-16-11(8-17-9)7-15-6-10-3-2-4-12(13,14)5-10/h8,10,15H,2-7H2,1H3
InChIKeyNYNXBSBNVWCCCD-UHFFFAOYSA-N
MW260.35 g/mol
LogP3.37
Rot. Bonds4

About 1-(3,3-difluorocyclohexyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine

1-(3,3-difluorocyclohexyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine (PubChem CID 114223762) has the molecular formula C12H18F2N2S and a molecular weight of 260.35 g/mol. Its IUPAC name is 1-(3,3-difluorocyclohexyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(3,3-difluorocyclohexyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine
PubChem CID114223762
Molecular FormulaC12H18F2N2S
Molecular Weight260.35 g/mol
Exact Mass260.12
IUPAC Name1-(3,3-difluorocyclohexyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine
SMILESCc1nc(CNCC2CCCC(F)(F)C2)cs1
InChIInChI=1S/C12H18F2N2S/c1-9-16-11(8-17-9)7-15-6-10-3-2-4-12(13,14)5-10/h8,10,15H,2-7H2,1H3
InChIKeyNYNXBSBNVWCCCD-UHFFFAOYSA-N
XLogP3.37
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.35
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-difluorocyclohexyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine?
The IUPAC name of 1-(3,3-difluorocyclohexyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine (CID 114223762) is 1-(3,3-difluorocyclohexyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine.
What is the SMILES notation for 1-(3,3-difluorocyclohexyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine?
The canonical SMILES for 1-(3,3-difluorocyclohexyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine is Cc1nc(CNCC2CCCC(F)(F)C2)cs1.
What is the InChIKey of 1-(3,3-difluorocyclohexyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine?
The InChIKey is NYNXBSBNVWCCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2N2S/c1-9-16-11(8-17-9)7-15-6-10-3-2-4-12(13,14)5-10/h8,10,15H,2-7H2,1H3.
What are the key properties of 1-(3,3-difluorocyclohexyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine?
1-(3,3-difluorocyclohexyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine has a molecular weight of 260.35 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-difluorocyclohexyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine is sourced from PubChem (CID 114223762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).