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

C12H21FN4 — CID 112567589

IUPAC3-fluoro-3-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclohexan-1-amine
SMILESCCCn1ncnc1CC1(F)CCCC(N)C1
InChIInChI=1S/C12H21FN4/c1-2-6-17-11(15-9-16-17)8-12(13)5-3-4-10(14)7-12/h9-10H,2-8,14H2,1H3
InChIKeyVAQRYIQMMQSPNL-UHFFFAOYSA-N
MW240.33 g/mol
LogP1.84
Rot. Bonds4

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

3-fluoro-3-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclohexan-1-amine (PubChem CID 112567589) has the molecular formula C12H21FN4 and a molecular weight of 240.33 g/mol. Its IUPAC name is 3-fluoro-3-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclohexan-1-amine.

Molecular Properties

Compound Name3-fluoro-3-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclohexan-1-amine
PubChem CID112567589
Molecular FormulaC12H21FN4
Molecular Weight240.33 g/mol
Exact Mass240.18
IUPAC Name3-fluoro-3-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclohexan-1-amine
SMILESCCCn1ncnc1CC1(F)CCCC(N)C1
InChIInChI=1S/C12H21FN4/c1-2-6-17-11(15-9-16-17)8-12(13)5-3-4-10(14)7-12/h9-10H,2-8,14H2,1H3
InChIKeyVAQRYIQMMQSPNL-UHFFFAOYSA-N
XLogP1.84
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-fluoro-3-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclopentan-1-amine
CID 112565806
3-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-fluorocyclopentan-1-amine
CID 112565739
3-methyl-3-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclopentan-1-amine
CID 116538769
3-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-fluorocyclobutan-1-amine
CID 112564080
4-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)methyl]cyclohexan-1-amine
CID 112562313
N-[[1-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclopropyl]methyl]propan-2-amine
CID 66025559
[1-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]methanol
CID 66025427
3-[(2-propyl-1,2,4-triazol-3-yl)methoxy]cyclohexan-1-amine
CID 79465508
3-[(5-ethyl-2-pyridinyl)methyl]-3-fluorocyclohexan-1-amine
CID 112567654
5-[(2-tert-butylpyrrolidin-2-yl)methyl]-1-propyl-1,2,4-triazole
CID 66465162
N-[[1-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclopropyl]methyl]ethanamine
CID 66023773
5-[(2-propan-2-ylpyrrolidin-2-yl)methyl]-1-propyl-1,2,4-triazole
CID 66468320

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-3-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclohexan-1-amine?
The IUPAC name of 3-fluoro-3-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclohexan-1-amine (CID 112567589) is 3-fluoro-3-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclohexan-1-amine.
What is the SMILES notation for 3-fluoro-3-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclohexan-1-amine?
The canonical SMILES for 3-fluoro-3-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclohexan-1-amine is CCCn1ncnc1CC1(F)CCCC(N)C1.
What is the InChIKey of 3-fluoro-3-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclohexan-1-amine?
The InChIKey is VAQRYIQMMQSPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21FN4/c1-2-6-17-11(15-9-16-17)8-12(13)5-3-4-10(14)7-12/h9-10H,2-8,14H2,1H3.
What are the key properties of 3-fluoro-3-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclohexan-1-amine?
3-fluoro-3-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclohexan-1-amine has a molecular weight of 240.33 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-3-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclohexan-1-amine is sourced from PubChem (CID 112567589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).