4-fluoro-N-[[1-[(3S)-2,4,4-trimethylpent-1-en-3-yl]triazol-4-yl]methyl]aniline

C17H23FN4 — CID 163386657

IUPAC4-fluoro-N-[[1-[(3S)-2,4,4-trimethylpent-1-en-3-yl]triazol-4-yl]methyl]aniline
SMILESC=C(C)[C@@H](n1cc(CNc2ccc(F)cc2)nn1)C(C)(C)C
InChIInChI=1S/C17H23FN4/c1-12(2)16(17(3,4)5)22-11-15(20-21-22)10-19-14-8-6-13(18)7-9-14/h6-9,11,16,19H,1,10H2,2-5H3/t16-/m1/s1
InChIKeyLKNHAHXKHJSSPU-MRXNPFEDSA-N
MW302.40 g/mol
LogP4.19
Rot. Bonds5

About 4-fluoro-N-[[1-[(3S)-2,4,4-trimethylpent-1-en-3-yl]triazol-4-yl]methyl]aniline

4-fluoro-N-[[1-[(3S)-2,4,4-trimethylpent-1-en-3-yl]triazol-4-yl]methyl]aniline (PubChem CID 163386657) has the molecular formula C17H23FN4 and a molecular weight of 302.40 g/mol. Its IUPAC name is 4-fluoro-N-[[1-[(3S)-2,4,4-trimethylpent-1-en-3-yl]triazol-4-yl]methyl]aniline.

Molecular Properties

Compound Name4-fluoro-N-[[1-[(3S)-2,4,4-trimethylpent-1-en-3-yl]triazol-4-yl]methyl]aniline
PubChem CID163386657
Molecular FormulaC17H23FN4
Molecular Weight302.40 g/mol
Exact Mass302.19
IUPAC Name4-fluoro-N-[[1-[(3S)-2,4,4-trimethylpent-1-en-3-yl]triazol-4-yl]methyl]aniline
SMILESC=C(C)[C@@H](n1cc(CNc2ccc(F)cc2)nn1)C(C)(C)C
InChIInChI=1S/C17H23FN4/c1-12(2)16(17(3,4)5)22-11-15(20-21-22)10-19-14-8-6-13(18)7-9-14/h6-9,11,16,19H,1,10H2,2-5H3/t16-/m1/s1
InChIKeyLKNHAHXKHJSSPU-MRXNPFEDSA-N
XLogP4.19
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 ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[[1-[(3S)-2,4,4-trimethylpent-1-en-3-yl]triazol-4-yl]methyl]aniline?
The IUPAC name of 4-fluoro-N-[[1-[(3S)-2,4,4-trimethylpent-1-en-3-yl]triazol-4-yl]methyl]aniline (CID 163386657) is 4-fluoro-N-[[1-[(3S)-2,4,4-trimethylpent-1-en-3-yl]triazol-4-yl]methyl]aniline.
What is the SMILES notation for 4-fluoro-N-[[1-[(3S)-2,4,4-trimethylpent-1-en-3-yl]triazol-4-yl]methyl]aniline?
The canonical SMILES for 4-fluoro-N-[[1-[(3S)-2,4,4-trimethylpent-1-en-3-yl]triazol-4-yl]methyl]aniline is C=C(C)[C@@H](n1cc(CNc2ccc(F)cc2)nn1)C(C)(C)C.
What is the InChIKey of 4-fluoro-N-[[1-[(3S)-2,4,4-trimethylpent-1-en-3-yl]triazol-4-yl]methyl]aniline?
The InChIKey is LKNHAHXKHJSSPU-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H23FN4/c1-12(2)16(17(3,4)5)22-11-15(20-21-22)10-19-14-8-6-13(18)7-9-14/h6-9,11,16,19H,1,10H2,2-5H3/t16-/m1/s1.
What are the key properties of 4-fluoro-N-[[1-[(3S)-2,4,4-trimethylpent-1-en-3-yl]triazol-4-yl]methyl]aniline?
4-fluoro-N-[[1-[(3S)-2,4,4-trimethylpent-1-en-3-yl]triazol-4-yl]methyl]aniline has a molecular weight of 302.40 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[[1-[(3S)-2,4,4-trimethylpent-1-en-3-yl]triazol-4-yl]methyl]aniline is sourced from PubChem (CID 163386657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).