(2S)-4-[(2-chloro-5-fluorophenyl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholine

C14H16ClFN4O — CID 99827008

IUPAC(2S)-4-[(2-chloro-5-fluorophenyl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholine
SMILESCc1nc([C@@H]2CN(Cc3cc(F)ccc3Cl)CCO2)n[nH]1
InChIInChI=1S/C14H16ClFN4O/c1-9-17-14(19-18-9)13-8-20(4-5-21-13)7-10-6-11(16)2-3-12(10)15/h2-3,6,13H,4-5,7-8H2,1H3,(H,17,18,19)/t13-/m0/s1
InChIKeySMRPIJZDXIBEAP-ZDUSSCGKSA-N
MW310.76 g/mol
LogP2.48
Rot. Bonds3

About (2S)-4-[(2-chloro-5-fluorophenyl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholine

(2S)-4-[(2-chloro-5-fluorophenyl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholine (PubChem CID 99827008) has the molecular formula C14H16ClFN4O and a molecular weight of 310.76 g/mol. Its IUPAC name is (2S)-4-[(2-chloro-5-fluorophenyl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholine.

Molecular Properties

Compound Name(2S)-4-[(2-chloro-5-fluorophenyl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholine
PubChem CID99827008
Molecular FormulaC14H16ClFN4O
Molecular Weight310.76 g/mol
Exact Mass310.10
IUPAC Name(2S)-4-[(2-chloro-5-fluorophenyl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholine
SMILESCc1nc([C@@H]2CN(Cc3cc(F)ccc3Cl)CCO2)n[nH]1
InChIInChI=1S/C14H16ClFN4O/c1-9-17-14(19-18-9)13-8-20(4-5-21-13)7-10-6-11(16)2-3-12(10)15/h2-3,6,13H,4-5,7-8H2,1H3,(H,17,18,19)/t13-/m0/s1
InChIKeySMRPIJZDXIBEAP-ZDUSSCGKSA-N
XLogP2.48
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.76
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-4-[(2-chloro-4-fluorophenyl)methyl]-2-(5-methyl-1,2,4-oxadiazol-3-yl)morpholine
CID 97316109
(2S)-4-[(2-chloro-4-fluorophenyl)methyl]-2-(2-methylpyrimidin-4-yl)morpholine
CID 124962421
(2R)-4-[(2-chloro-5-fluorophenyl)methyl]-2-[(2R)-oxolan-2-yl]morpholine
CID 124830182
2-(5-methyl-1H-1,2,4-triazol-3-yl)-4-(thiadiazol-5-ylmethyl)morpholine
CID 136543263
4-[(2-cyclobutylpyrazol-3-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholine
CID 136568499
(2S)-4-[3-(3-chlorophenoxy)propyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholine
CID 95780268
(2S)-4-[(2,5-difluorophenyl)methyl]-2-(5-methyl-1H-imidazol-2-yl)morpholine
CID 124963019
(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-4-(2-pyrazol-1-ylethyl)morpholine
CID 96512312
4-[(2-chloro-5-fluorophenyl)methyl]-2-(pyrazol-1-ylmethyl)morpholine
CID 122150903
4-[(2,3-dimethoxyphenyl)methyl]-2-(6-fluoroisoquinolin-3-yl)morpholine
CID 110218665
(2R)-4-[(2,3-dimethoxyphenyl)methyl]-2-(6-fluoroisoquinolin-3-yl)morpholine
CID 92600896
1-[(2-chloro-5-fluorophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 120966061

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(2-chloro-5-fluorophenyl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholine?
The IUPAC name of (2S)-4-[(2-chloro-5-fluorophenyl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholine (CID 99827008) is (2S)-4-[(2-chloro-5-fluorophenyl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholine.
What is the SMILES notation for (2S)-4-[(2-chloro-5-fluorophenyl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholine?
The canonical SMILES for (2S)-4-[(2-chloro-5-fluorophenyl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholine is Cc1nc([C@@H]2CN(Cc3cc(F)ccc3Cl)CCO2)n[nH]1.
What is the InChIKey of (2S)-4-[(2-chloro-5-fluorophenyl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholine?
The InChIKey is SMRPIJZDXIBEAP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H16ClFN4O/c1-9-17-14(19-18-9)13-8-20(4-5-21-13)7-10-6-11(16)2-3-12(10)15/h2-3,6,13H,4-5,7-8H2,1H3,(H,17,18,19)/t13-/m0/s1.
What are the key properties of (2S)-4-[(2-chloro-5-fluorophenyl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholine?
(2S)-4-[(2-chloro-5-fluorophenyl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholine has a molecular weight of 310.76 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(2-chloro-5-fluorophenyl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholine is sourced from PubChem (CID 99827008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).