1-[3-[(3-chloro-4-fluorophenyl)methyl]oxolan-3-yl]-N-methylmethanamine

C13H17ClFNO — CID 103041088

IUPAC1-[3-[(3-chloro-4-fluorophenyl)methyl]oxolan-3-yl]-N-methylmethanamine
SMILESCNCC1(Cc2ccc(F)c(Cl)c2)CCOC1
InChIInChI=1S/C13H17ClFNO/c1-16-8-13(4-5-17-9-13)7-10-2-3-12(15)11(14)6-10/h2-3,6,16H,4-5,7-9H2,1H3
InChIKeyPLOKMPFSPCXPNI-UHFFFAOYSA-N
MW257.74 g/mol
LogP2.65
Rot. Bonds4

About 1-[3-[(3-chloro-4-fluorophenyl)methyl]oxolan-3-yl]-N-methylmethanamine

1-[3-[(3-chloro-4-fluorophenyl)methyl]oxolan-3-yl]-N-methylmethanamine (PubChem CID 103041088) has the molecular formula C13H17ClFNO and a molecular weight of 257.74 g/mol. Its IUPAC name is 1-[3-[(3-chloro-4-fluorophenyl)methyl]oxolan-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3-[(3-chloro-4-fluorophenyl)methyl]oxolan-3-yl]-N-methylmethanamine
PubChem CID103041088
Molecular FormulaC13H17ClFNO
Molecular Weight257.74 g/mol
Exact Mass257.10
IUPAC Name1-[3-[(3-chloro-4-fluorophenyl)methyl]oxolan-3-yl]-N-methylmethanamine
SMILESCNCC1(Cc2ccc(F)c(Cl)c2)CCOC1
InChIInChI=1S/C13H17ClFNO/c1-16-8-13(4-5-17-9-13)7-10-2-3-12(15)11(14)6-10/h2-3,6,16H,4-5,7-9H2,1H3
InChIKeyPLOKMPFSPCXPNI-UHFFFAOYSA-N
XLogP2.65
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.74
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,6S)-6-(3-chloro-4-fluorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane
CID 24803185
1-(3-chloro-2-fluorophenyl)-4-methoxy-N,4-dimethylpentan-2-amine
CID 103029547
1-(3-chloro-2-fluorophenyl)-N-ethyl-4-methoxy-4-methylpentan-2-amine
CID 103029548
1-(3-chloro-2-fluorophenyl)-4-methoxy-4-methyl-N-propylpentan-2-amine
CID 103029549
1-(3-chloro-2-fluorophenyl)-5-methoxy-N,5-dimethylhexan-2-amine
CID 103036013
1-(3-chloro-2-fluorophenyl)-N-ethyl-5-methoxy-5-methylhexan-2-amine
CID 103036014
1-(3-chloro-2-fluorophenyl)-5-methoxy-5-methyl-N-propylhexan-2-amine
CID 103036015
[3-[(3-Chloro-4-fluorophenyl)methyl]oxolan-3-yl]methanamine
CID 103041031
3-(3-chloro-4-fluorophenyl)-N-(2-methoxyethyl)-2,2-dimethylpropan-1-amine
CID 103041037
N-[[1-[(3-chloro-4-fluorophenyl)methyl]cyclopentyl]methyl]-2-methoxyethanamine
CID 103041056
2-[(3-chloro-4-fluorophenyl)methyl]-N-(2-methoxyethyl)-2-methylpentan-1-amine
CID 103041064
2-[(3-chloro-4-fluorophenyl)methyl]-2-ethyl-N-(2-methoxyethyl)butan-1-amine
CID 103041076

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3-chloro-4-fluorophenyl)methyl]oxolan-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[3-[(3-chloro-4-fluorophenyl)methyl]oxolan-3-yl]-N-methylmethanamine (CID 103041088) is 1-[3-[(3-chloro-4-fluorophenyl)methyl]oxolan-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[3-[(3-chloro-4-fluorophenyl)methyl]oxolan-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[3-[(3-chloro-4-fluorophenyl)methyl]oxolan-3-yl]-N-methylmethanamine is CNCC1(Cc2ccc(F)c(Cl)c2)CCOC1.
What is the InChIKey of 1-[3-[(3-chloro-4-fluorophenyl)methyl]oxolan-3-yl]-N-methylmethanamine?
The InChIKey is PLOKMPFSPCXPNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO/c1-16-8-13(4-5-17-9-13)7-10-2-3-12(15)11(14)6-10/h2-3,6,16H,4-5,7-9H2,1H3.
What are the key properties of 1-[3-[(3-chloro-4-fluorophenyl)methyl]oxolan-3-yl]-N-methylmethanamine?
1-[3-[(3-chloro-4-fluorophenyl)methyl]oxolan-3-yl]-N-methylmethanamine has a molecular weight of 257.74 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3-chloro-4-fluorophenyl)methyl]oxolan-3-yl]-N-methylmethanamine is sourced from PubChem (CID 103041088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).