N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]cycloheptanamine

C17H23FN4 — CID 177371619

IUPACN-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]cycloheptanamine
SMILESFc1ccc(Cn2cc(CNC3CCCCCC3)nn2)cc1
InChIInChI=1S/C17H23FN4/c18-15-9-7-14(8-10-15)12-22-13-17(20-21-22)11-19-16-5-3-1-2-4-6-16/h7-10,13,16,19H,1-6,11-12H2
InChIKeyBUSKLBGDXQVOQG-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.28
Rot. Bonds5

About N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]cycloheptanamine

N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]cycloheptanamine (PubChem CID 177371619) has the molecular formula C17H23FN4 and a molecular weight of 302.40 g/mol. Its IUPAC name is N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]cycloheptanamine.

Molecular Properties

Compound NameN-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]cycloheptanamine
PubChem CID177371619
Molecular FormulaC17H23FN4
Molecular Weight302.40 g/mol
Exact Mass302.19
IUPAC NameN-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]cycloheptanamine
SMILESFc1ccc(Cn2cc(CNC3CCCCCC3)nn2)cc1
InChIInChI=1S/C17H23FN4/c18-15-9-7-14(8-10-15)12-22-13-17(20-21-22)11-19-16-5-3-1-2-4-6-16/h7-10,13,16,19H,1-6,11-12H2
InChIKeyBUSKLBGDXQVOQG-UHFFFAOYSA-N
XLogP3.28
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(E)-2-[1-(2-fluoroethyl)triazol-4-yl]ethenyl]-N,N-dimethylaniline
CID 56949927
N-[(1-benzyltriazol-4-yl)methyl]aniline
CID 16745947
1-[4-[(S)-(benzylamino)-cyclohexylmethyl]triazol-1-yl]cyclopropane-1-carbonitrile
CID 69925414
(2R)-4-(triazol-1-yl)-1-(2,4,5-trifluorophenyl)butan-2-amine
CID 149501863
1-Benzyl-4-hexyl-triazole
CID 54772019
1-Benzyl-4-cyclohexyl-1 h-1,2,3-triazole
CID 54772021
(R)-1-(2-fluorophenyl)-4-((S)-2-(1-phenyl-1H-1,2,3-triazol-4-yl)pyrrolidin-1-yl)butan-2-amine
CID 45487925
(2R)-4-(4-pyridin-4-yltriazol-1-yl)-1-(2,4,5-trifluorophenyl)butan-2-amine
CID 92131131
(2R)-4-(4-pyridin-3-yltriazol-1-yl)-1-(2,4,5-trifluorophenyl)butan-2-amine
CID 147633748
(2R)-4-(4-pyridin-2-yltriazol-1-yl)-1-(2,4,5-trifluorophenyl)butan-2-amine
CID 147734944
(2R)-4-(4-methyltriazol-1-yl)-1-(2,4,5-trifluorophenyl)butan-2-amine
CID 147962139
(2R)-4-(4-tert-butyltriazol-1-yl)-1-(2,4,5-trifluorophenyl)butan-2-amine
CID 149481187

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]cycloheptanamine?
The IUPAC name of N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]cycloheptanamine (CID 177371619) is N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]cycloheptanamine.
What is the SMILES notation for N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]cycloheptanamine?
The canonical SMILES for N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]cycloheptanamine is Fc1ccc(Cn2cc(CNC3CCCCCC3)nn2)cc1.
What is the InChIKey of N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]cycloheptanamine?
The InChIKey is BUSKLBGDXQVOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN4/c18-15-9-7-14(8-10-15)12-22-13-17(20-21-22)11-19-16-5-3-1-2-4-6-16/h7-10,13,16,19H,1-6,11-12H2.
What are the key properties of N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]cycloheptanamine?
N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]cycloheptanamine has a molecular weight of 302.40 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]cycloheptanamine is sourced from PubChem (CID 177371619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).