N-[(5-chloro-2-fluorophenyl)methyl]-1-(1,4-dioxan-2-yl)methanamine

C12H15ClFNO2 — CID 115761843

IUPACN-[(5-chloro-2-fluorophenyl)methyl]-1-(1,4-dioxan-2-yl)methanamine
SMILESFc1ccc(Cl)cc1CNCC1COCCO1
InChIInChI=1S/C12H15ClFNO2/c13-10-1-2-12(14)9(5-10)6-15-7-11-8-16-3-4-17-11/h1-2,5,11,15H,3-4,6-8H2
InChIKeyKMDVXGGZABZWHB-UHFFFAOYSA-N
MW259.71 g/mol
LogP1.98
Rot. Bonds4

About N-[(5-chloro-2-fluorophenyl)methyl]-1-(1,4-dioxan-2-yl)methanamine

N-[(5-chloro-2-fluorophenyl)methyl]-1-(1,4-dioxan-2-yl)methanamine (PubChem CID 115761843) has the molecular formula C12H15ClFNO2 and a molecular weight of 259.71 g/mol. Its IUPAC name is N-[(5-chloro-2-fluorophenyl)methyl]-1-(1,4-dioxan-2-yl)methanamine.

Molecular Properties

Compound NameN-[(5-chloro-2-fluorophenyl)methyl]-1-(1,4-dioxan-2-yl)methanamine
PubChem CID115761843
Molecular FormulaC12H15ClFNO2
Molecular Weight259.71 g/mol
Exact Mass259.08
IUPAC NameN-[(5-chloro-2-fluorophenyl)methyl]-1-(1,4-dioxan-2-yl)methanamine
SMILESFc1ccc(Cl)cc1CNCC1COCCO1
InChIInChI=1S/C12H15ClFNO2/c13-10-1-2-12(14)9(5-10)6-15-7-11-8-16-3-4-17-11/h1-2,5,11,15H,3-4,6-8H2
InChIKeyKMDVXGGZABZWHB-UHFFFAOYSA-N
XLogP1.98
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.71
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2,3-difluorophenyl)methyl]-1-(1,4-dioxan-2-yl)methanamine
CID 61024974
N-[(3-chlorophenyl)methyl]-1-(1,4-dioxan-2-yl)methanamine
CID 60961630
4-[(1,4-dioxan-2-ylmethylamino)methyl]benzene-1,3-diol
CID 54907352
N-[(5-chloro-2-fluorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-3-yl)methanamine
CID 115761415
N-[(3,4-dichlorophenyl)methyl]-1-(1,4-dioxan-2-yl)methanamine
CID 54893724
4-chloro-2-[(1,4-dioxan-2-ylmethylamino)methyl]-6-methoxyphenol
CID 104646147
N-[(2,5-dichlorophenyl)methyl]-1-[(3S)-oxolan-3-yl]methanamine
CID 96982783
1-(1,4-dioxan-2-yl)-N-[(2-fluoro-3-methoxyphenyl)methyl]methanamine
CID 113453529
N-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 834252
N-[(2-fluoro-5-methylphenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 62515858
N-[(2-bromo-4-chlorophenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 81495268
1-(1,4-dioxan-2-yl)-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]methanamine
CID 55080860

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-fluorophenyl)methyl]-1-(1,4-dioxan-2-yl)methanamine?
The IUPAC name of N-[(5-chloro-2-fluorophenyl)methyl]-1-(1,4-dioxan-2-yl)methanamine (CID 115761843) is N-[(5-chloro-2-fluorophenyl)methyl]-1-(1,4-dioxan-2-yl)methanamine.
What is the SMILES notation for N-[(5-chloro-2-fluorophenyl)methyl]-1-(1,4-dioxan-2-yl)methanamine?
The canonical SMILES for N-[(5-chloro-2-fluorophenyl)methyl]-1-(1,4-dioxan-2-yl)methanamine is Fc1ccc(Cl)cc1CNCC1COCCO1.
What is the InChIKey of N-[(5-chloro-2-fluorophenyl)methyl]-1-(1,4-dioxan-2-yl)methanamine?
The InChIKey is KMDVXGGZABZWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO2/c13-10-1-2-12(14)9(5-10)6-15-7-11-8-16-3-4-17-11/h1-2,5,11,15H,3-4,6-8H2.
What are the key properties of N-[(5-chloro-2-fluorophenyl)methyl]-1-(1,4-dioxan-2-yl)methanamine?
N-[(5-chloro-2-fluorophenyl)methyl]-1-(1,4-dioxan-2-yl)methanamine has a molecular weight of 259.71 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-fluorophenyl)methyl]-1-(1,4-dioxan-2-yl)methanamine is sourced from PubChem (CID 115761843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).