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

C14H18ClF2NO — CID 107138788

IUPACN-[(4-chloro-2,5-difluorophenyl)-(oxan-3-yl)methyl]ethanamine
SMILESCCNC(c1cc(F)c(Cl)cc1F)C1CCCOC1
InChIInChI=1S/C14H18ClF2NO/c1-2-18-14(9-4-3-5-19-8-9)10-6-13(17)11(15)7-12(10)16/h6-7,9,14,18H,2-5,8H2,1H3
InChIKeyYTJNOHOLBHQSGW-UHFFFAOYSA-N
MW289.75 g/mol
LogP3.70
Rot. Bonds4

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

N-[(4-chloro-2,5-difluorophenyl)-(oxan-3-yl)methyl]ethanamine (PubChem CID 107138788) has the molecular formula C14H18ClF2NO and a molecular weight of 289.75 g/mol. Its IUPAC name is N-[(4-chloro-2,5-difluorophenyl)-(oxan-3-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-chloro-2,5-difluorophenyl)-(oxan-3-yl)methyl]ethanamine
PubChem CID107138788
Molecular FormulaC14H18ClF2NO
Molecular Weight289.75 g/mol
Exact Mass289.10
IUPAC NameN-[(4-chloro-2,5-difluorophenyl)-(oxan-3-yl)methyl]ethanamine
SMILESCCNC(c1cc(F)c(Cl)cc1F)C1CCCOC1
InChIInChI=1S/C14H18ClF2NO/c1-2-18-14(9-4-3-5-19-8-9)10-6-13(17)11(15)7-12(10)16/h6-7,9,14,18H,2-5,8H2,1H3
InChIKeyYTJNOHOLBHQSGW-UHFFFAOYSA-N
XLogP3.70
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.75
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(4-chloro-2,5-difluorophenyl)-(oxan-3-yl)methyl]ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2,5-difluorophenyl)-(oxan-3-yl)methyl]ethanamine
CID 63010696
N-[oxan-3-yl-(2,3,4,5,6-pentafluorophenyl)methyl]ethanamine
CID 107139188
N-[oxan-3-yl-(2,4,5-trimethylphenyl)methyl]ethanamine
CID 65332034
N-[(2,6-dichlorophenyl)-(oxan-3-yl)methyl]ethanamine
CID 107139269
N-[(4-chloro-2,5-difluorophenyl)-cyclopentylmethyl]propan-1-amine
CID 115779199
N-[(2-fluoro-3-methylphenyl)-(oxan-3-yl)methyl]ethanamine
CID 107137030
N-[(2,5-dichlorophenyl)-(oxolan-3-yl)methyl]ethanamine
CID 61276511
N-[(4-fluoro-3-methylphenyl)-(oxan-3-yl)methyl]ethanamine
CID 65331655
N-[(4-chloro-3-fluorophenyl)-(oxan-3-yl)methyl]propan-1-amine
CID 107996097
6-chloro-5-[ethylamino(oxan-3-yl)methyl]-1,3-dihydroindol-2-one
CID 63012879
N-[(4-bromo-5-chloro-2-fluorophenyl)-cyclooctylmethyl]ethanamine
CID 105398992
N-[(2,5-dibromo-4-methylphenyl)-(oxan-3-yl)methyl]ethanamine
CID 81473120

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2,5-difluorophenyl)-(oxan-3-yl)methyl]ethanamine?
The IUPAC name of N-[(4-chloro-2,5-difluorophenyl)-(oxan-3-yl)methyl]ethanamine (CID 107138788) is N-[(4-chloro-2,5-difluorophenyl)-(oxan-3-yl)methyl]ethanamine.
What is the SMILES notation for N-[(4-chloro-2,5-difluorophenyl)-(oxan-3-yl)methyl]ethanamine?
The canonical SMILES for N-[(4-chloro-2,5-difluorophenyl)-(oxan-3-yl)methyl]ethanamine is CCNC(c1cc(F)c(Cl)cc1F)C1CCCOC1.
What is the InChIKey of N-[(4-chloro-2,5-difluorophenyl)-(oxan-3-yl)methyl]ethanamine?
The InChIKey is YTJNOHOLBHQSGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClF2NO/c1-2-18-14(9-4-3-5-19-8-9)10-6-13(17)11(15)7-12(10)16/h6-7,9,14,18H,2-5,8H2,1H3.
What are the key properties of N-[(4-chloro-2,5-difluorophenyl)-(oxan-3-yl)methyl]ethanamine?
N-[(4-chloro-2,5-difluorophenyl)-(oxan-3-yl)methyl]ethanamine has a molecular weight of 289.75 g/mol, XLogP of 3.70, 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)-(oxan-3-yl)methyl]ethanamine is sourced from PubChem (CID 107138788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).