1-(3-chloro-4-fluorophenyl)-N-[(1-methoxycyclobutyl)methyl]methanamine

C13H17ClFNO — CID 103991536

IUPAC1-(3-chloro-4-fluorophenyl)-N-[(1-methoxycyclobutyl)methyl]methanamine
SMILESCOC1(CNCc2ccc(F)c(Cl)c2)CCC1
InChIInChI=1S/C13H17ClFNO/c1-17-13(5-2-6-13)9-16-8-10-3-4-12(15)11(14)7-10/h3-4,7,16H,2,5-6,8-9H2,1H3
InChIKeyGEPMIDBWYYXYPR-UHFFFAOYSA-N
MW257.74 g/mol
LogP3.14
Rot. Bonds5

About 1-(3-chloro-4-fluorophenyl)-N-[(1-methoxycyclobutyl)methyl]methanamine

1-(3-chloro-4-fluorophenyl)-N-[(1-methoxycyclobutyl)methyl]methanamine (PubChem CID 103991536) has the molecular formula C13H17ClFNO and a molecular weight of 257.74 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-N-[(1-methoxycyclobutyl)methyl]methanamine.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-N-[(1-methoxycyclobutyl)methyl]methanamine
PubChem CID103991536
Molecular FormulaC13H17ClFNO
Molecular Weight257.74 g/mol
Exact Mass257.10
IUPAC Name1-(3-chloro-4-fluorophenyl)-N-[(1-methoxycyclobutyl)methyl]methanamine
SMILESCOC1(CNCc2ccc(F)c(Cl)c2)CCC1
InChIInChI=1S/C13H17ClFNO/c1-17-13(5-2-6-13)9-16-8-10-3-4-12(15)11(14)7-10/h3-4,7,16H,2,5-6,8-9H2,1H3
InChIKeyGEPMIDBWYYXYPR-UHFFFAOYSA-N
XLogP3.14
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.74
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-fluoro-4-methylphenyl)-N-[(1-methoxycyclobutyl)methyl]methanamine
CID 103991560
1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[(1-methoxycyclobutyl)methyl]methanamine
CID 103991711
1-[[(3-chloro-4-fluorophenyl)methylamino]methyl]cyclohexan-1-ol
CID 62538939
N-[(1-methoxycyclobutyl)methyl]-1-naphthalen-2-ylmethanamine
CID 103991561
[1-[[(3-chloro-4-fluorophenyl)methylamino]methyl]cyclopropyl]methanol
CID 115454369
4-[[(1-methoxycyclobutyl)methylamino]methyl]phenol
CID 102809731
N-[(1-methoxycyclobutyl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine
CID 103991656
2-bromo-4-[[(1-methoxycyclobutyl)methylamino]methyl]phenol
CID 114118923
N-[(3-chloro-4-fluorophenyl)methyl]ethanamine
CID 62538918
N-[(3-chloro-4-fluorophenyl)methyl]-1-(3-chloro-4-methoxyphenyl)methanamine
CID 65021339
[4-[[(3-chloro-4-fluorophenyl)methylamino]methyl]oxan-4-yl]methanol
CID 86814252
2-[1-[[(3-chloro-4-fluorophenyl)methylamino]methyl]cyclopropyl]-N'-hydroxyethanimidamide
CID 77070910

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-N-[(1-methoxycyclobutyl)methyl]methanamine?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-N-[(1-methoxycyclobutyl)methyl]methanamine (CID 103991536) is 1-(3-chloro-4-fluorophenyl)-N-[(1-methoxycyclobutyl)methyl]methanamine.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-N-[(1-methoxycyclobutyl)methyl]methanamine?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-N-[(1-methoxycyclobutyl)methyl]methanamine is COC1(CNCc2ccc(F)c(Cl)c2)CCC1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-N-[(1-methoxycyclobutyl)methyl]methanamine?
The InChIKey is GEPMIDBWYYXYPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO/c1-17-13(5-2-6-13)9-16-8-10-3-4-12(15)11(14)7-10/h3-4,7,16H,2,5-6,8-9H2,1H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-N-[(1-methoxycyclobutyl)methyl]methanamine?
1-(3-chloro-4-fluorophenyl)-N-[(1-methoxycyclobutyl)methyl]methanamine has a molecular weight of 257.74 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-N-[(1-methoxycyclobutyl)methyl]methanamine is sourced from PubChem (CID 103991536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).