1-[(4-fluorophenyl)methyl]-3,5-bis(prop-2-ynyl)-1,3,5-triazinane

C16H18FN3 — CID 141404835

IUPAC1-[(4-fluorophenyl)methyl]-3,5-bis(prop-2-ynyl)-1,3,5-triazinane
SMILESC#CCN1CN(CC#C)CN(Cc2ccc(F)cc2)C1
InChIInChI=1S/C16H18FN3/c1-3-9-18-12-19(10-4-2)14-20(13-18)11-15-5-7-16(17)8-6-15/h1-2,5-8H,9-14H2
InChIKeyKAZNEIHVYQZEGF-UHFFFAOYSA-N
MW271.34 g/mol
LogP1.38
Rot. Bonds4

About 1-[(4-fluorophenyl)methyl]-3,5-bis(prop-2-ynyl)-1,3,5-triazinane

1-[(4-fluorophenyl)methyl]-3,5-bis(prop-2-ynyl)-1,3,5-triazinane (PubChem CID 141404835) has the molecular formula C16H18FN3 and a molecular weight of 271.34 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3,5-bis(prop-2-ynyl)-1,3,5-triazinane.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3,5-bis(prop-2-ynyl)-1,3,5-triazinane
PubChem CID141404835
Molecular FormulaC16H18FN3
Molecular Weight271.34 g/mol
Exact Mass271.15
IUPAC Name1-[(4-fluorophenyl)methyl]-3,5-bis(prop-2-ynyl)-1,3,5-triazinane
SMILESC#CCN1CN(CC#C)CN(Cc2ccc(F)cc2)C1
InChIInChI=1S/C16H18FN3/c1-3-9-18-12-19(10-4-2)14-20(13-18)11-15-5-7-16(17)8-6-15/h1-2,5-8H,9-14H2
InChIKeyKAZNEIHVYQZEGF-UHFFFAOYSA-N
XLogP1.38
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-fluorophenyl)methyl]pyrrolidine
CID 10631195
1,4,7,10-tetrakis[(4-fluorophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293981
1-[(3-fluorophenyl)methyl]-4-prop-2-ynylpiperazine
CID 138041794
1-[(4-ethylphenyl)methyl]-4-[(4-fluorophenyl)methyl]piperazine
CID 881940
4,4-difluoro-1-[(4-fluorophenyl)methyl]piperidine
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1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-prop-2-ynoxypropan-2-ol
CID 3870393
(4-fluorophenyl)-[4-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 24724346
1-[(4-fluorophenyl)methyl]pyrrolidin-3-amine;dihydrochloride
CID 53422149
1-[(4-fluorophenyl)methyl]-4-piperidin-4-ylpiperidine;dihydrochloride
CID 167312057
1-[(4-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 4641825
1-[(3,4-dichlorophenyl)methyl]-4-[(4-fluorophenyl)methyl]piperazine
CID 22194716
(3aS,6aS)-5-[(4-fluorophenyl)methyl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 169122987

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3,5-bis(prop-2-ynyl)-1,3,5-triazinane?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3,5-bis(prop-2-ynyl)-1,3,5-triazinane (CID 141404835) is 1-[(4-fluorophenyl)methyl]-3,5-bis(prop-2-ynyl)-1,3,5-triazinane.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3,5-bis(prop-2-ynyl)-1,3,5-triazinane?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3,5-bis(prop-2-ynyl)-1,3,5-triazinane is C#CCN1CN(CC#C)CN(Cc2ccc(F)cc2)C1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3,5-bis(prop-2-ynyl)-1,3,5-triazinane?
The InChIKey is KAZNEIHVYQZEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3/c1-3-9-18-12-19(10-4-2)14-20(13-18)11-15-5-7-16(17)8-6-15/h1-2,5-8H,9-14H2.
What are the key properties of 1-[(4-fluorophenyl)methyl]-3,5-bis(prop-2-ynyl)-1,3,5-triazinane?
1-[(4-fluorophenyl)methyl]-3,5-bis(prop-2-ynyl)-1,3,5-triazinane has a molecular weight of 271.34 g/mol, XLogP of 1.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3,5-bis(prop-2-ynyl)-1,3,5-triazinane is sourced from PubChem (CID 141404835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).