3-fluoro-3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]cyclohexan-1-amine

C12H21FN4 — CID 112567591

IUPAC3-fluoro-3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]cyclohexan-1-amine
SMILESCC(C)n1ncnc1CC1(F)CCCC(N)C1
InChIInChI=1S/C12H21FN4/c1-9(2)17-11(15-8-16-17)7-12(13)5-3-4-10(14)6-12/h8-10H,3-7,14H2,1-2H3
InChIKeyCOUSKNBSQVRLSL-UHFFFAOYSA-N
MW240.33 g/mol
LogP2.01
Rot. Bonds3

About 3-fluoro-3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]cyclohexan-1-amine

3-fluoro-3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]cyclohexan-1-amine (PubChem CID 112567591) has the molecular formula C12H21FN4 and a molecular weight of 240.33 g/mol. Its IUPAC name is 3-fluoro-3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]cyclohexan-1-amine.

Molecular Properties

Compound Name3-fluoro-3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]cyclohexan-1-amine
PubChem CID112567591
Molecular FormulaC12H21FN4
Molecular Weight240.33 g/mol
Exact Mass240.18
IUPAC Name3-fluoro-3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]cyclohexan-1-amine
SMILESCC(C)n1ncnc1CC1(F)CCCC(N)C1
InChIInChI=1S/C12H21FN4/c1-9(2)17-11(15-8-16-17)7-12(13)5-3-4-10(14)6-12/h8-10H,3-7,14H2,1-2H3
InChIKeyCOUSKNBSQVRLSL-UHFFFAOYSA-N
XLogP2.01
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]cyclohexan-1-amine?
The IUPAC name of 3-fluoro-3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]cyclohexan-1-amine (CID 112567591) is 3-fluoro-3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]cyclohexan-1-amine.
What is the SMILES notation for 3-fluoro-3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]cyclohexan-1-amine?
The canonical SMILES for 3-fluoro-3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]cyclohexan-1-amine is CC(C)n1ncnc1CC1(F)CCCC(N)C1.
What is the InChIKey of 3-fluoro-3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]cyclohexan-1-amine?
The InChIKey is COUSKNBSQVRLSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21FN4/c1-9(2)17-11(15-8-16-17)7-12(13)5-3-4-10(14)6-12/h8-10H,3-7,14H2,1-2H3.
What are the key properties of 3-fluoro-3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]cyclohexan-1-amine?
3-fluoro-3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]cyclohexan-1-amine has a molecular weight of 240.33 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]cyclohexan-1-amine is sourced from PubChem (CID 112567591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).