N-[[2-(4-chloro-3-fluorophenyl)oxan-3-yl]methyl]-2-methylpropan-1-amine

C16H23ClFNO — CID 79365307

IUPACN-[[2-(4-chloro-3-fluorophenyl)oxan-3-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCC1CCCOC1c1ccc(Cl)c(F)c1
InChIInChI=1S/C16H23ClFNO/c1-11(2)9-19-10-13-4-3-7-20-16(13)12-5-6-14(17)15(18)8-12/h5-6,8,11,13,16,19H,3-4,7,9-10H2,1-2H3
InChIKeyCYPBIZBIMXFHKA-UHFFFAOYSA-N
MW299.82 g/mol
LogP4.19
Rot. Bonds5

About N-[[2-(4-chloro-3-fluorophenyl)oxan-3-yl]methyl]-2-methylpropan-1-amine

N-[[2-(4-chloro-3-fluorophenyl)oxan-3-yl]methyl]-2-methylpropan-1-amine (PubChem CID 79365307) has the molecular formula C16H23ClFNO and a molecular weight of 299.82 g/mol. Its IUPAC name is N-[[2-(4-chloro-3-fluorophenyl)oxan-3-yl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[2-(4-chloro-3-fluorophenyl)oxan-3-yl]methyl]-2-methylpropan-1-amine
PubChem CID79365307
Molecular FormulaC16H23ClFNO
Molecular Weight299.82 g/mol
Exact Mass299.15
IUPAC NameN-[[2-(4-chloro-3-fluorophenyl)oxan-3-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCC1CCCOC1c1ccc(Cl)c(F)c1
InChIInChI=1S/C16H23ClFNO/c1-11(2)9-19-10-13-4-3-7-20-16(13)12-5-6-14(17)15(18)8-12/h5-6,8,11,13,16,19H,3-4,7,9-10H2,1-2H3
InChIKeyCYPBIZBIMXFHKA-UHFFFAOYSA-N
XLogP4.19
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.82
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[2-(4-chlorophenyl)oxan-3-yl]methyl]-2-methylpropan-1-amine
CID 79364574
N-[[2-(3-bromo-4-chlorophenyl)oxolan-3-yl]methyl]-2-methylpropan-1-amine
CID 83241634
N-[[2-[3-(methoxymethyl)phenyl]oxan-3-yl]methyl]-2-methylpropan-1-amine
CID 79371187
N-[[2-(3-chloro-4-fluorophenyl)oxan-3-yl]methyl]-2-methoxyethanamine
CID 81156218
N-[[2-(4-fluoro-3-methylphenyl)oxan-3-yl]methyl]propan-2-amine
CID 79365740
N-[[2-(3,4-dichlorophenyl)oxan-3-yl]methyl]-2-methoxyethanamine
CID 79365759
N-[[2-(4-bromo-3-fluorophenyl)oxan-3-yl]methyl]propan-1-amine
CID 81440274
2-(4-chloro-3-fluorophenyl)-3-(chloromethyl)oxolane
CID 79372992
N-[[2-(4-methoxy-3-methylphenyl)oxolan-3-yl]methyl]-2-methylpropan-1-amine
CID 79367996
1-[2-(3-fluoro-4-methoxyphenyl)oxan-3-yl]-N-methylmethanamine
CID 79365083
3-(chloromethyl)-2-(3-fluoro-4-methylphenyl)oxane
CID 79373688
N-[[2-(4-bromo-2-fluorophenyl)oxolan-3-yl]methyl]-2-methylpropan-1-amine
CID 79365705

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-chloro-3-fluorophenyl)oxan-3-yl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[2-(4-chloro-3-fluorophenyl)oxan-3-yl]methyl]-2-methylpropan-1-amine (CID 79365307) is N-[[2-(4-chloro-3-fluorophenyl)oxan-3-yl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[2-(4-chloro-3-fluorophenyl)oxan-3-yl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[2-(4-chloro-3-fluorophenyl)oxan-3-yl]methyl]-2-methylpropan-1-amine is CC(C)CNCC1CCCOC1c1ccc(Cl)c(F)c1.
What is the InChIKey of N-[[2-(4-chloro-3-fluorophenyl)oxan-3-yl]methyl]-2-methylpropan-1-amine?
The InChIKey is CYPBIZBIMXFHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClFNO/c1-11(2)9-19-10-13-4-3-7-20-16(13)12-5-6-14(17)15(18)8-12/h5-6,8,11,13,16,19H,3-4,7,9-10H2,1-2H3.
What are the key properties of N-[[2-(4-chloro-3-fluorophenyl)oxan-3-yl]methyl]-2-methylpropan-1-amine?
N-[[2-(4-chloro-3-fluorophenyl)oxan-3-yl]methyl]-2-methylpropan-1-amine has a molecular weight of 299.82 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-chloro-3-fluorophenyl)oxan-3-yl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 79365307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).