1-(4-benzylmorpholin-2-yl)-N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]methanamine

C21H24FN5O — CID 42938260

IUPAC1-(4-benzylmorpholin-2-yl)-N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]methanamine
SMILESFc1cc(CNCC2CN(Cc3ccccc3)CCO2)ccc1-n1cncn1
InChIInChI=1S/C21H24FN5O/c22-20-10-18(6-7-21(20)27-16-24-15-25-27)11-23-12-19-14-26(8-9-28-19)13-17-4-2-1-3-5-17/h1-7,10,15-16,19,23H,8-9,11-14H2
InChIKeyNSMDHZKVVDQUNS-UHFFFAOYSA-N
MW381.45 g/mol
LogP2.40
Rot. Bonds7

About 1-(4-benzylmorpholin-2-yl)-N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]methanamine

1-(4-benzylmorpholin-2-yl)-N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]methanamine (PubChem CID 42938260) has the molecular formula C21H24FN5O and a molecular weight of 381.45 g/mol. Its IUPAC name is 1-(4-benzylmorpholin-2-yl)-N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]methanamine.

Molecular Properties

Compound Name1-(4-benzylmorpholin-2-yl)-N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]methanamine
PubChem CID42938260
Molecular FormulaC21H24FN5O
Molecular Weight381.45 g/mol
Exact Mass381.20
IUPAC Name1-(4-benzylmorpholin-2-yl)-N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]methanamine
SMILESFc1cc(CNCC2CN(Cc3ccccc3)CCO2)ccc1-n1cncn1
InChIInChI=1S/C21H24FN5O/c22-20-10-18(6-7-21(20)27-16-24-15-25-27)11-23-12-19-14-26(8-9-28-19)13-17-4-2-1-3-5-17/h1-7,10,15-16,19,23H,8-9,11-14H2
InChIKeyNSMDHZKVVDQUNS-UHFFFAOYSA-N
XLogP2.40
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylmorpholin-2-yl)-N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]methanamine?
The IUPAC name of 1-(4-benzylmorpholin-2-yl)-N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]methanamine (CID 42938260) is 1-(4-benzylmorpholin-2-yl)-N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]methanamine.
What is the SMILES notation for 1-(4-benzylmorpholin-2-yl)-N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]methanamine?
The canonical SMILES for 1-(4-benzylmorpholin-2-yl)-N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]methanamine is Fc1cc(CNCC2CN(Cc3ccccc3)CCO2)ccc1-n1cncn1.
What is the InChIKey of 1-(4-benzylmorpholin-2-yl)-N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]methanamine?
The InChIKey is NSMDHZKVVDQUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O/c22-20-10-18(6-7-21(20)27-16-24-15-25-27)11-23-12-19-14-26(8-9-28-19)13-17-4-2-1-3-5-17/h1-7,10,15-16,19,23H,8-9,11-14H2.
What are the key properties of 1-(4-benzylmorpholin-2-yl)-N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]methanamine?
1-(4-benzylmorpholin-2-yl)-N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]methanamine has a molecular weight of 381.45 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylmorpholin-2-yl)-N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]methanamine is sourced from PubChem (CID 42938260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).