(1S)-1-(5-fluoro-2-methoxyphenyl)-N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]ethanamine

C18H18F2N4O — CID 94194234

IUPAC(1S)-1-(5-fluoro-2-methoxyphenyl)-N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]ethanamine
SMILESCOc1ccc(F)cc1[C@H](C)NCc1ccc(-n2cncn2)c(F)c1
InChIInChI=1S/C18H18F2N4O/c1-12(15-8-14(19)4-6-18(15)25-2)22-9-13-3-5-17(16(20)7-13)24-11-21-10-23-24/h3-8,10-12,22H,9H2,1-2H3/t12-/m0/s1
InChIKeyJFOFMPZXLUUPEM-LBPRGKRZSA-N
MW344.37 g/mol
LogP3.40
Rot. Bonds6

About (1S)-1-(5-fluoro-2-methoxyphenyl)-N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]ethanamine

(1S)-1-(5-fluoro-2-methoxyphenyl)-N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]ethanamine (PubChem CID 94194234) has the molecular formula C18H18F2N4O and a molecular weight of 344.37 g/mol. Its IUPAC name is (1S)-1-(5-fluoro-2-methoxyphenyl)-N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-(5-fluoro-2-methoxyphenyl)-N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]ethanamine
PubChem CID94194234
Molecular FormulaC18H18F2N4O
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Name(1S)-1-(5-fluoro-2-methoxyphenyl)-N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]ethanamine
SMILESCOc1ccc(F)cc1[C@H](C)NCc1ccc(-n2cncn2)c(F)c1
InChIInChI=1S/C18H18F2N4O/c1-12(15-8-14(19)4-6-18(15)25-2)22-9-13-3-5-17(16(20)7-13)24-11-21-10-23-24/h3-8,10-12,22H,9H2,1-2H3/t12-/m0/s1
InChIKeyJFOFMPZXLUUPEM-LBPRGKRZSA-N
XLogP3.40
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S)-1-(5-fluoro-2-methoxyphenyl)-N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]ethanamine with MolForge

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Related Compounds

1-(2,4-difluorophenyl)-N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]ethanamine;hydrochloride
CID 47019356
N-[(4-bromo-3-fluorophenyl)methyl]-1-(5-fluoro-2-methoxyphenyl)ethanamine
CID 80997736
N-[(3,5-difluorophenyl)methyl]-1-(5-fluoro-2-methoxyphenyl)ethanamine
CID 103776734
(2R,3S)-N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-pyrazol-1-ylbutan-2-amine
CID 95274972
N-[(3-chloro-4-methylphenyl)methyl]-1-(5-fluoro-2-methoxyphenyl)ethanamine
CID 106816460
N-[(3,5-dichlorophenyl)methyl]-1-(5-fluoro-2-methoxyphenyl)ethanamine
CID 60789929
N-[(2,4-difluorophenyl)methyl]-1-(5-fluoro-2-methoxyphenyl)ethanamine
CID 43728649
(1R)-N-[(3-fluoro-4-methoxyphenyl)methyl]-1-(2-fluorophenyl)ethanamine
CID 81379771
1-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]propan-2-ol
CID 117315539
1-(5-fluoro-2-methoxyphenyl)-N-[(5-fluoro-2-methylphenyl)methyl]ethanamine
CID 103943695
1-(5-fluoro-2-methoxyphenyl)-N-[(1-propylpyrrol-3-yl)methyl]ethanamine
CID 66415533
N'-tert-butyl-N-[1-(5-fluoro-2-methoxyphenyl)ethyl]ethane-1,2-diamine
CID 107445151

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(5-fluoro-2-methoxyphenyl)-N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]ethanamine?
The IUPAC name of (1S)-1-(5-fluoro-2-methoxyphenyl)-N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]ethanamine (CID 94194234) is (1S)-1-(5-fluoro-2-methoxyphenyl)-N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]ethanamine.
What is the SMILES notation for (1S)-1-(5-fluoro-2-methoxyphenyl)-N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]ethanamine?
The canonical SMILES for (1S)-1-(5-fluoro-2-methoxyphenyl)-N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]ethanamine is COc1ccc(F)cc1[C@H](C)NCc1ccc(-n2cncn2)c(F)c1.
What is the InChIKey of (1S)-1-(5-fluoro-2-methoxyphenyl)-N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]ethanamine?
The InChIKey is JFOFMPZXLUUPEM-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H18F2N4O/c1-12(15-8-14(19)4-6-18(15)25-2)22-9-13-3-5-17(16(20)7-13)24-11-21-10-23-24/h3-8,10-12,22H,9H2,1-2H3/t12-/m0/s1.
What are the key properties of (1S)-1-(5-fluoro-2-methoxyphenyl)-N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]ethanamine?
(1S)-1-(5-fluoro-2-methoxyphenyl)-N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]ethanamine has a molecular weight of 344.37 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(5-fluoro-2-methoxyphenyl)-N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]ethanamine is sourced from PubChem (CID 94194234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).