N-[[1-[(3-chloro-2-fluorophenyl)methyl]cyclobutyl]methyl]propan-1-amine

C15H21ClFN — CID 102858970

IUPACN-[[1-[(3-chloro-2-fluorophenyl)methyl]cyclobutyl]methyl]propan-1-amine
SMILESCCCNCC1(Cc2cccc(Cl)c2F)CCC1
InChIInChI=1S/C15H21ClFN/c1-2-9-18-11-15(7-4-8-15)10-12-5-3-6-13(16)14(12)17/h3,5-6,18H,2,4,7-11H2,1H3
InChIKeyDHZMXFKJDWWSFI-UHFFFAOYSA-N
MW269.79 g/mol
LogP4.19
Rot. Bonds6

About N-[[1-[(3-chloro-2-fluorophenyl)methyl]cyclobutyl]methyl]propan-1-amine

N-[[1-[(3-chloro-2-fluorophenyl)methyl]cyclobutyl]methyl]propan-1-amine (PubChem CID 102858970) has the molecular formula C15H21ClFN and a molecular weight of 269.79 g/mol. Its IUPAC name is N-[[1-[(3-chloro-2-fluorophenyl)methyl]cyclobutyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-[(3-chloro-2-fluorophenyl)methyl]cyclobutyl]methyl]propan-1-amine
PubChem CID102858970
Molecular FormulaC15H21ClFN
Molecular Weight269.79 g/mol
Exact Mass269.13
IUPAC NameN-[[1-[(3-chloro-2-fluorophenyl)methyl]cyclobutyl]methyl]propan-1-amine
SMILESCCCNCC1(Cc2cccc(Cl)c2F)CCC1
InChIInChI=1S/C15H21ClFN/c1-2-9-18-11-15(7-4-8-15)10-12-5-3-6-13(16)14(12)17/h3,5-6,18H,2,4,7-11H2,1H3
InChIKeyDHZMXFKJDWWSFI-UHFFFAOYSA-N
XLogP4.19
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.79
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-[(3-chloro-2-fluorophenyl)methyl]cyclohexyl]methyl]propan-1-amine
CID 102858764
1-[1-[(3-chloro-2-fluorophenyl)methyl]cyclohexyl]-N-methylmethanamine
CID 102858759
N-[[1-[(3-chloro-2-fluorophenyl)methyl]cyclopropyl]methyl]propan-2-amine
CID 102859001
[1-[(3-chloro-2-fluorophenyl)methyl]cyclobutyl]methanamine
CID 102858966
N-[[1-[(3-chloro-2-fluorophenyl)methyl]cyclopropyl]methyl]-2-methylpropan-2-amine
CID 102859004
[1-[(3-chloro-2-fluorophenyl)methyl]cyclopentyl]methanol
CID 102863615
1-(3-chloro-2-fluorophenyl)-N-[(1-ethylcyclopropyl)methyl]methanamine
CID 115696036
N-[[1-(naphthalen-1-ylmethyl)cyclopentyl]methyl]propan-1-amine
CID 63509405
1-[[1-(bromomethyl)cyclohexyl]methyl]-3-chloro-2-fluorobenzene
CID 102863764
[1-[(3-chloro-2-fluorophenyl)methyl]cyclohexyl]methanol
CID 102863614
N-[[1-[(2-chloro-4-methylphenyl)methyl]cyclopentyl]methyl]propan-1-amine
CID 106869506
N-[[1-[(2,3-difluorophenyl)methyl]cyclohexyl]methyl]ethanamine
CID 55106547

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3-chloro-2-fluorophenyl)methyl]cyclobutyl]methyl]propan-1-amine?
The IUPAC name of N-[[1-[(3-chloro-2-fluorophenyl)methyl]cyclobutyl]methyl]propan-1-amine (CID 102858970) is N-[[1-[(3-chloro-2-fluorophenyl)methyl]cyclobutyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-[(3-chloro-2-fluorophenyl)methyl]cyclobutyl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-[(3-chloro-2-fluorophenyl)methyl]cyclobutyl]methyl]propan-1-amine is CCCNCC1(Cc2cccc(Cl)c2F)CCC1.
What is the InChIKey of N-[[1-[(3-chloro-2-fluorophenyl)methyl]cyclobutyl]methyl]propan-1-amine?
The InChIKey is DHZMXFKJDWWSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClFN/c1-2-9-18-11-15(7-4-8-15)10-12-5-3-6-13(16)14(12)17/h3,5-6,18H,2,4,7-11H2,1H3.
What are the key properties of N-[[1-[(3-chloro-2-fluorophenyl)methyl]cyclobutyl]methyl]propan-1-amine?
N-[[1-[(3-chloro-2-fluorophenyl)methyl]cyclobutyl]methyl]propan-1-amine has a molecular weight of 269.79 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(3-chloro-2-fluorophenyl)methyl]cyclobutyl]methyl]propan-1-amine is sourced from PubChem (CID 102858970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).