N-[(4-chloro-3-fluorophenyl)methyl]-2-(oxan-2-yl)ethanamine

C14H19ClFNO — CID 113362843

IUPACN-[(4-chloro-3-fluorophenyl)methyl]-2-(oxan-2-yl)ethanamine
SMILESFc1cc(CNCCC2CCCCO2)ccc1Cl
InChIInChI=1S/C14H19ClFNO/c15-13-5-4-11(9-14(13)16)10-17-7-6-12-3-1-2-8-18-12/h4-5,9,12,17H,1-3,6-8,10H2
InChIKeyIFTCOJHFPBPYEA-UHFFFAOYSA-N
MW271.76 g/mol
LogP3.53
Rot. Bonds5

About N-[(4-chloro-3-fluorophenyl)methyl]-2-(oxan-2-yl)ethanamine

N-[(4-chloro-3-fluorophenyl)methyl]-2-(oxan-2-yl)ethanamine (PubChem CID 113362843) has the molecular formula C14H19ClFNO and a molecular weight of 271.76 g/mol. Its IUPAC name is N-[(4-chloro-3-fluorophenyl)methyl]-2-(oxan-2-yl)ethanamine.

Molecular Properties

Compound NameN-[(4-chloro-3-fluorophenyl)methyl]-2-(oxan-2-yl)ethanamine
PubChem CID113362843
Molecular FormulaC14H19ClFNO
Molecular Weight271.76 g/mol
Exact Mass271.11
IUPAC NameN-[(4-chloro-3-fluorophenyl)methyl]-2-(oxan-2-yl)ethanamine
SMILESFc1cc(CNCCC2CCCCO2)ccc1Cl
InChIInChI=1S/C14H19ClFNO/c15-13-5-4-11(9-14(13)16)10-17-7-6-12-3-1-2-8-18-12/h4-5,9,12,17H,1-3,6-8,10H2
InChIKeyIFTCOJHFPBPYEA-UHFFFAOYSA-N
XLogP3.53
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.76
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-[[2-(oxolan-2-yl)ethylamino]methyl]aniline
CID 55159271
N-[(2-chloro-4-fluorophenyl)methyl]-2-(oxan-2-yl)ethanamine
CID 113362834
N-[(4-ethylphenyl)methyl]-2-(oxan-2-yl)ethanamine
CID 113362830
2-(oxan-2-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]ethanamine
CID 103992849
2-(oxolan-2-yl)-N-[(2,3,6-trichlorophenyl)methyl]ethanamine
CID 113222754
N-[(5-fluoro-2-methylphenyl)methyl]-2-(oxan-2-yl)ethanamine
CID 103992756
N-[(4-chloro-3-fluorophenyl)methyl]-1-cyclohexylmethanamine
CID 63423058
N-[(3,4-dichlorophenyl)methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 7324570
N-[(2,5-difluorophenyl)methyl]-2-(oxolan-2-yl)ethanamine
CID 54893285
N-[(3-bromo-2,6-difluorophenyl)methyl]-2-(oxan-2-yl)ethanamine
CID 106263910
N-[(2-bromo-3-fluorophenyl)methyl]-2-(oxan-2-yl)ethanamine
CID 114135964
N-[(4-chloro-3-fluorophenyl)methyl]-N'-cyclopropylpropane-1,3-diamine
CID 114024463

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-fluorophenyl)methyl]-2-(oxan-2-yl)ethanamine?
The IUPAC name of N-[(4-chloro-3-fluorophenyl)methyl]-2-(oxan-2-yl)ethanamine (CID 113362843) is N-[(4-chloro-3-fluorophenyl)methyl]-2-(oxan-2-yl)ethanamine.
What is the SMILES notation for N-[(4-chloro-3-fluorophenyl)methyl]-2-(oxan-2-yl)ethanamine?
The canonical SMILES for N-[(4-chloro-3-fluorophenyl)methyl]-2-(oxan-2-yl)ethanamine is Fc1cc(CNCCC2CCCCO2)ccc1Cl.
What is the InChIKey of N-[(4-chloro-3-fluorophenyl)methyl]-2-(oxan-2-yl)ethanamine?
The InChIKey is IFTCOJHFPBPYEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClFNO/c15-13-5-4-11(9-14(13)16)10-17-7-6-12-3-1-2-8-18-12/h4-5,9,12,17H,1-3,6-8,10H2.
What are the key properties of N-[(4-chloro-3-fluorophenyl)methyl]-2-(oxan-2-yl)ethanamine?
N-[(4-chloro-3-fluorophenyl)methyl]-2-(oxan-2-yl)ethanamine has a molecular weight of 271.76 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-3-fluorophenyl)methyl]-2-(oxan-2-yl)ethanamine is sourced from PubChem (CID 113362843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).