N-[(4-chloro-2,5-difluorophenyl)-(3,4-dihydro-2H-pyran-5-yl)methyl]ethanamine

C14H16ClF2NO — CID 105033083

IUPACN-[(4-chloro-2,5-difluorophenyl)-(3,4-dihydro-2H-pyran-5-yl)methyl]ethanamine
SMILESCCNC(C1=COCCC1)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C14H16ClF2NO/c1-2-18-14(9-4-3-5-19-8-9)10-6-13(17)11(15)7-12(10)16/h6-8,14,18H,2-5H2,1H3
InChIKeySEOTUPQSFUCIIK-UHFFFAOYSA-N
MW287.74 g/mol
LogP3.96
Rot. Bonds4

About N-[(4-chloro-2,5-difluorophenyl)-(3,4-dihydro-2H-pyran-5-yl)methyl]ethanamine

N-[(4-chloro-2,5-difluorophenyl)-(3,4-dihydro-2H-pyran-5-yl)methyl]ethanamine (PubChem CID 105033083) has the molecular formula C14H16ClF2NO and a molecular weight of 287.74 g/mol. Its IUPAC name is N-[(4-chloro-2,5-difluorophenyl)-(3,4-dihydro-2H-pyran-5-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-chloro-2,5-difluorophenyl)-(3,4-dihydro-2H-pyran-5-yl)methyl]ethanamine
PubChem CID105033083
Molecular FormulaC14H16ClF2NO
Molecular Weight287.74 g/mol
Exact Mass287.09
IUPAC NameN-[(4-chloro-2,5-difluorophenyl)-(3,4-dihydro-2H-pyran-5-yl)methyl]ethanamine
SMILESCCNC(C1=COCCC1)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C14H16ClF2NO/c1-2-18-14(9-4-3-5-19-8-9)10-6-13(17)11(15)7-12(10)16/h6-8,14,18H,2-5H2,1H3
InChIKeySEOTUPQSFUCIIK-UHFFFAOYSA-N
XLogP3.96
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.74
LogP ≤ 53.96
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

1-(4-chloro-2,5-difluorophenyl)-1-(3,4-dihydro-2H-pyran-5-yl)-N-methylmethanamine
CID 105033221
N-[(5-bromo-2-fluorophenyl)-(3,4-dihydro-2H-pyran-5-yl)methyl]ethanamine
CID 114894935
N-[(4-chloro-2,5-difluorophenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine
CID 106656364
N-[(2,5-dichlorothiophen-3-yl)-(3,4-dihydro-2H-pyran-5-yl)methyl]ethanamine
CID 107968989
N-[3,4-dihydro-2H-pyran-5-yl-(2-methylphenyl)methyl]ethanamine
CID 113370529
N-[3,4-dihydro-2H-pyran-5-yl-[4-(trifluoromethyl)phenyl]methyl]ethanamine
CID 105033009
N-[(4-chloro-2,5-difluorophenyl)-(4-methylphenyl)methyl]ethanamine
CID 82782197
N-[3,4-dihydro-2H-pyran-5-yl-(2-methoxy-5-methylphenyl)methyl]ethanamine
CID 105033280
N-[3,4-dihydro-2H-pyran-5-yl-(3-ethyl-4-pyridinyl)methyl]ethanamine
CID 113370642
N-[(4-chloro-2,5-difluorophenyl)-(3-chloro-4-methylphenyl)methyl]ethanamine
CID 107561868
N-[(4-chloro-2,5-difluorophenyl)-(oxan-3-yl)methyl]ethanamine
CID 107138788
N-[(4-chloro-2,5-difluorophenyl)-pyrazin-2-ylmethyl]ethanamine
CID 115860322

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2,5-difluorophenyl)-(3,4-dihydro-2H-pyran-5-yl)methyl]ethanamine?
The IUPAC name of N-[(4-chloro-2,5-difluorophenyl)-(3,4-dihydro-2H-pyran-5-yl)methyl]ethanamine (CID 105033083) is N-[(4-chloro-2,5-difluorophenyl)-(3,4-dihydro-2H-pyran-5-yl)methyl]ethanamine.
What is the SMILES notation for N-[(4-chloro-2,5-difluorophenyl)-(3,4-dihydro-2H-pyran-5-yl)methyl]ethanamine?
The canonical SMILES for N-[(4-chloro-2,5-difluorophenyl)-(3,4-dihydro-2H-pyran-5-yl)methyl]ethanamine is CCNC(C1=COCCC1)c1cc(F)c(Cl)cc1F.
What is the InChIKey of N-[(4-chloro-2,5-difluorophenyl)-(3,4-dihydro-2H-pyran-5-yl)methyl]ethanamine?
The InChIKey is SEOTUPQSFUCIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClF2NO/c1-2-18-14(9-4-3-5-19-8-9)10-6-13(17)11(15)7-12(10)16/h6-8,14,18H,2-5H2,1H3.
What are the key properties of N-[(4-chloro-2,5-difluorophenyl)-(3,4-dihydro-2H-pyran-5-yl)methyl]ethanamine?
N-[(4-chloro-2,5-difluorophenyl)-(3,4-dihydro-2H-pyran-5-yl)methyl]ethanamine has a molecular weight of 287.74 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-2,5-difluorophenyl)-(3,4-dihydro-2H-pyran-5-yl)methyl]ethanamine is sourced from PubChem (CID 105033083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).