N-[(4-chloro-3-fluorophenyl)methyl]-1-(oxan-4-yl)ethanamine

C14H19ClFNO — CID 103769034

IUPACN-[(4-chloro-3-fluorophenyl)methyl]-1-(oxan-4-yl)ethanamine
SMILESCC(NCc1ccc(Cl)c(F)c1)C1CCOCC1
InChIInChI=1S/C14H19ClFNO/c1-10(12-4-6-18-7-5-12)17-9-11-2-3-13(15)14(16)8-11/h2-3,8,10,12,17H,4-7,9H2,1H3
InChIKeyMPPRHJRAGMYJEK-UHFFFAOYSA-N
MW271.76 g/mol
LogP3.38
Rot. Bonds4

About N-[(4-chloro-3-fluorophenyl)methyl]-1-(oxan-4-yl)ethanamine

N-[(4-chloro-3-fluorophenyl)methyl]-1-(oxan-4-yl)ethanamine (PubChem CID 103769034) has the molecular formula C14H19ClFNO and a molecular weight of 271.76 g/mol. Its IUPAC name is N-[(4-chloro-3-fluorophenyl)methyl]-1-(oxan-4-yl)ethanamine.

Molecular Properties

Compound NameN-[(4-chloro-3-fluorophenyl)methyl]-1-(oxan-4-yl)ethanamine
PubChem CID103769034
Molecular FormulaC14H19ClFNO
Molecular Weight271.76 g/mol
Exact Mass271.11
IUPAC NameN-[(4-chloro-3-fluorophenyl)methyl]-1-(oxan-4-yl)ethanamine
SMILESCC(NCc1ccc(Cl)c(F)c1)C1CCOCC1
InChIInChI=1S/C14H19ClFNO/c1-10(12-4-6-18-7-5-12)17-9-11-2-3-13(15)14(16)8-11/h2-3,8,10,12,17H,4-7,9H2,1H3
InChIKeyMPPRHJRAGMYJEK-UHFFFAOYSA-N
XLogP3.38
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.76
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-fluorophenyl)methyl]-1-(oxan-4-yl)ethanamine
CID 103769024
N-[(4-ethylphenyl)methyl]-1-(oxan-4-yl)ethanamine
CID 103769025
N-[(2,4-dichlorophenyl)methyl]-1-(oxan-4-yl)ethanamine
CID 103768975
N-[(3-chloro-4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)ethanamine
CID 62539575
N-[(4-chlorophenyl)methyl]-1-(oxolan-3-yl)ethanamine
CID 115655135
N-[(3-fluoro-4-methoxyphenyl)methyl]-1-(oxolan-3-yl)ethanamine
CID 113243362
N-[(3-chloro-4-methylphenyl)methyl]-1-cyclopropylethanamine
CID 106816243
4-[(1-cyclopropylethylamino)methyl]-2-fluorophenol
CID 115677224
(1S)-1-cycloheptyl-N-[(3,4-difluorophenyl)methyl]ethanamine
CID 81390721
N-[(4-chlorophenyl)methyl]-1-cyclopropylethanamine
CID 43183248
2-methoxy-4-[[1-(oxan-4-yl)ethylamino]methyl]phenol
CID 103779359
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-(oxan-4-yl)ethanamine
CID 103769090

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-fluorophenyl)methyl]-1-(oxan-4-yl)ethanamine?
The IUPAC name of N-[(4-chloro-3-fluorophenyl)methyl]-1-(oxan-4-yl)ethanamine (CID 103769034) is N-[(4-chloro-3-fluorophenyl)methyl]-1-(oxan-4-yl)ethanamine.
What is the SMILES notation for N-[(4-chloro-3-fluorophenyl)methyl]-1-(oxan-4-yl)ethanamine?
The canonical SMILES for N-[(4-chloro-3-fluorophenyl)methyl]-1-(oxan-4-yl)ethanamine is CC(NCc1ccc(Cl)c(F)c1)C1CCOCC1.
What is the InChIKey of N-[(4-chloro-3-fluorophenyl)methyl]-1-(oxan-4-yl)ethanamine?
The InChIKey is MPPRHJRAGMYJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClFNO/c1-10(12-4-6-18-7-5-12)17-9-11-2-3-13(15)14(16)8-11/h2-3,8,10,12,17H,4-7,9H2,1H3.
What are the key properties of N-[(4-chloro-3-fluorophenyl)methyl]-1-(oxan-4-yl)ethanamine?
N-[(4-chloro-3-fluorophenyl)methyl]-1-(oxan-4-yl)ethanamine has a molecular weight of 271.76 g/mol, XLogP of 3.38, 4 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]-1-(oxan-4-yl)ethanamine is sourced from PubChem (CID 103769034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).