1-(4-chloro-2,5-difluorophenyl)-1-(3,4-dihydro-2H-pyran-5-yl)-N-methylmethanamine

C13H14ClF2NO — CID 105033221

IUPAC1-(4-chloro-2,5-difluorophenyl)-1-(3,4-dihydro-2H-pyran-5-yl)-N-methylmethanamine
SMILESCNC(C1=COCCC1)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C13H14ClF2NO/c1-17-13(8-3-2-4-18-7-8)9-5-12(16)10(14)6-11(9)15/h5-7,13,17H,2-4H2,1H3
InChIKeyXMZSMHTYTYKKNP-UHFFFAOYSA-N
MW273.71 g/mol
LogP3.57
Rot. Bonds3

About 1-(4-chloro-2,5-difluorophenyl)-1-(3,4-dihydro-2H-pyran-5-yl)-N-methylmethanamine

1-(4-chloro-2,5-difluorophenyl)-1-(3,4-dihydro-2H-pyran-5-yl)-N-methylmethanamine (PubChem CID 105033221) has the molecular formula C13H14ClF2NO and a molecular weight of 273.71 g/mol. Its IUPAC name is 1-(4-chloro-2,5-difluorophenyl)-1-(3,4-dihydro-2H-pyran-5-yl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(4-chloro-2,5-difluorophenyl)-1-(3,4-dihydro-2H-pyran-5-yl)-N-methylmethanamine
PubChem CID105033221
Molecular FormulaC13H14ClF2NO
Molecular Weight273.71 g/mol
Exact Mass273.07
IUPAC Name1-(4-chloro-2,5-difluorophenyl)-1-(3,4-dihydro-2H-pyran-5-yl)-N-methylmethanamine
SMILESCNC(C1=COCCC1)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C13H14ClF2NO/c1-17-13(8-3-2-4-18-7-8)9-5-12(16)10(14)6-11(9)15/h5-7,13,17H,2-4H2,1H3
InChIKeyXMZSMHTYTYKKNP-UHFFFAOYSA-N
XLogP3.57
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.71
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[(4-chloro-2,5-difluorophenyl)-(3,4-dihydro-2H-pyran-5-yl)methyl]ethanamine
CID 105033083
1-(3,4-dihydro-2H-pyran-5-yl)-1-(2,5-dimethylfuran-3-yl)-N-methylmethanamine
CID 105033185
1-(3-chloro-4-methylphenyl)-1-(3,4-dihydro-2H-pyran-5-yl)-N-methylmethanamine
CID 105033548
1-(4-bromo-3-fluorophenyl)-1-(3,4-dihydro-2H-pyran-5-yl)-N-methylmethanamine
CID 105033121
[3,4-dihydro-2H-pyran-5-yl-(3,4,5-trifluorophenyl)methyl]hydrazine
CID 105208035
1-(4-chloro-2,5-difluorophenyl)-1-(furan-2-yl)-N-methylmethanamine
CID 82783225
1-(2-bromo-3-methylphenyl)-1-(3,4-dihydro-2H-pyran-5-yl)-N-methylmethanamine
CID 107985362
N-[(5-bromo-2-fluorophenyl)-(3,4-dihydro-2H-pyran-5-yl)methyl]ethanamine
CID 114894935
1-(4-chloro-2,5-difluorophenyl)-1-(2,5-dichlorothiophen-3-yl)-N-methylmethanamine
CID 82783004
1-(4-chloro-2,5-difluorophenyl)-1-(3-fluoro-5-methylphenyl)-N-methylmethanamine
CID 105016434
1-(4-chloro-2,5-difluorophenyl)-N-methyl-1-(1-methylpyrazol-4-yl)methanamine
CID 115808682
N-[(4-chloro-2,5-difluorophenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine
CID 106656364

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2,5-difluorophenyl)-1-(3,4-dihydro-2H-pyran-5-yl)-N-methylmethanamine?
The IUPAC name of 1-(4-chloro-2,5-difluorophenyl)-1-(3,4-dihydro-2H-pyran-5-yl)-N-methylmethanamine (CID 105033221) is 1-(4-chloro-2,5-difluorophenyl)-1-(3,4-dihydro-2H-pyran-5-yl)-N-methylmethanamine.
What is the SMILES notation for 1-(4-chloro-2,5-difluorophenyl)-1-(3,4-dihydro-2H-pyran-5-yl)-N-methylmethanamine?
The canonical SMILES for 1-(4-chloro-2,5-difluorophenyl)-1-(3,4-dihydro-2H-pyran-5-yl)-N-methylmethanamine is CNC(C1=COCCC1)c1cc(F)c(Cl)cc1F.
What is the InChIKey of 1-(4-chloro-2,5-difluorophenyl)-1-(3,4-dihydro-2H-pyran-5-yl)-N-methylmethanamine?
The InChIKey is XMZSMHTYTYKKNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF2NO/c1-17-13(8-3-2-4-18-7-8)9-5-12(16)10(14)6-11(9)15/h5-7,13,17H,2-4H2,1H3.
What are the key properties of 1-(4-chloro-2,5-difluorophenyl)-1-(3,4-dihydro-2H-pyran-5-yl)-N-methylmethanamine?
1-(4-chloro-2,5-difluorophenyl)-1-(3,4-dihydro-2H-pyran-5-yl)-N-methylmethanamine has a molecular weight of 273.71 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2,5-difluorophenyl)-1-(3,4-dihydro-2H-pyran-5-yl)-N-methylmethanamine is sourced from PubChem (CID 105033221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).