1-cycloheptyl-3-ethyl-5-(2-fluoro-3-methoxyphenyl)-1,3,5-triazinane-2,4,6-triamine

C19H33FN6O — CID 69211792

IUPAC1-cycloheptyl-3-ethyl-5-(2-fluoro-3-methoxyphenyl)-1,3,5-triazinane-2,4,6-triamine
SMILESCCN1C(N)N(c2cccc(OC)c2F)C(N)N(C2CCCCCC2)C1N
InChIInChI=1S/C19H33FN6O/c1-3-24-17(21)25(13-9-6-4-5-7-10-13)19(23)26(18(24)22)14-11-8-12-15(27-2)16(14)20/h8,11-13,17-19H,3-7,9-10,21-23H2,1-2H3
InChIKeySRYPJNUSJFTIMK-UHFFFAOYSA-N
MW380.51 g/mol
LogP1.73
Rot. Bonds4

About 1-cycloheptyl-3-ethyl-5-(2-fluoro-3-methoxyphenyl)-1,3,5-triazinane-2,4,6-triamine

1-cycloheptyl-3-ethyl-5-(2-fluoro-3-methoxyphenyl)-1,3,5-triazinane-2,4,6-triamine (PubChem CID 69211792) has the molecular formula C19H33FN6O and a molecular weight of 380.51 g/mol. Its IUPAC name is 1-cycloheptyl-3-ethyl-5-(2-fluoro-3-methoxyphenyl)-1,3,5-triazinane-2,4,6-triamine.

Molecular Properties

Compound Name1-cycloheptyl-3-ethyl-5-(2-fluoro-3-methoxyphenyl)-1,3,5-triazinane-2,4,6-triamine
PubChem CID69211792
Molecular FormulaC19H33FN6O
Molecular Weight380.51 g/mol
Exact Mass380.27
IUPAC Name1-cycloheptyl-3-ethyl-5-(2-fluoro-3-methoxyphenyl)-1,3,5-triazinane-2,4,6-triamine
SMILESCCN1C(N)N(c2cccc(OC)c2F)C(N)N(C2CCCCCC2)C1N
InChIInChI=1S/C19H33FN6O/c1-3-24-17(21)25(13-9-6-4-5-7-10-13)19(23)26(18(24)22)14-11-8-12-15(27-2)16(14)20/h8,11-13,17-19H,3-7,9-10,21-23H2,1-2H3
InChIKeySRYPJNUSJFTIMK-UHFFFAOYSA-N
XLogP1.73
TPSA97.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-cycloheptyl-3-ethyl-5-(2-fluoro-3-methoxyphenyl)-1,3,5-triazinane-2,4,6-triamine?
The IUPAC name of 1-cycloheptyl-3-ethyl-5-(2-fluoro-3-methoxyphenyl)-1,3,5-triazinane-2,4,6-triamine (CID 69211792) is 1-cycloheptyl-3-ethyl-5-(2-fluoro-3-methoxyphenyl)-1,3,5-triazinane-2,4,6-triamine.
What is the SMILES notation for 1-cycloheptyl-3-ethyl-5-(2-fluoro-3-methoxyphenyl)-1,3,5-triazinane-2,4,6-triamine?
The canonical SMILES for 1-cycloheptyl-3-ethyl-5-(2-fluoro-3-methoxyphenyl)-1,3,5-triazinane-2,4,6-triamine is CCN1C(N)N(c2cccc(OC)c2F)C(N)N(C2CCCCCC2)C1N.
What is the InChIKey of 1-cycloheptyl-3-ethyl-5-(2-fluoro-3-methoxyphenyl)-1,3,5-triazinane-2,4,6-triamine?
The InChIKey is SRYPJNUSJFTIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33FN6O/c1-3-24-17(21)25(13-9-6-4-5-7-10-13)19(23)26(18(24)22)14-11-8-12-15(27-2)16(14)20/h8,11-13,17-19H,3-7,9-10,21-23H2,1-2H3.
What are the key properties of 1-cycloheptyl-3-ethyl-5-(2-fluoro-3-methoxyphenyl)-1,3,5-triazinane-2,4,6-triamine?
1-cycloheptyl-3-ethyl-5-(2-fluoro-3-methoxyphenyl)-1,3,5-triazinane-2,4,6-triamine has a molecular weight of 380.51 g/mol, XLogP of 1.73, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cycloheptyl-3-ethyl-5-(2-fluoro-3-methoxyphenyl)-1,3,5-triazinane-2,4,6-triamine is sourced from PubChem (CID 69211792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).