1-[3-chloro-2-(1-fluoroethyl)phenyl]cyclobutan-1-amine

C12H15ClFN — CID 117327875

IUPAC1-[3-chloro-2-(1-fluoroethyl)phenyl]cyclobutan-1-amine
SMILESCC(F)c1c(Cl)cccc1C1(N)CCC1
InChIInChI=1S/C12H15ClFN/c1-8(14)11-9(4-2-5-10(11)13)12(15)6-3-7-12/h2,4-5,8H,3,6-7,15H2,1H3
InChIKeyGKVLQISHZCFOCQ-UHFFFAOYSA-N
MW227.71 g/mol
LogP3.71
Rot. Bonds2

About 1-[3-chloro-2-(1-fluoroethyl)phenyl]cyclobutan-1-amine

1-[3-chloro-2-(1-fluoroethyl)phenyl]cyclobutan-1-amine (PubChem CID 117327875) has the molecular formula C12H15ClFN and a molecular weight of 227.71 g/mol. Its IUPAC name is 1-[3-chloro-2-(1-fluoroethyl)phenyl]cyclobutan-1-amine.

Molecular Properties

Compound Name1-[3-chloro-2-(1-fluoroethyl)phenyl]cyclobutan-1-amine
PubChem CID117327875
Molecular FormulaC12H15ClFN
Molecular Weight227.71 g/mol
Exact Mass227.09
IUPAC Name1-[3-chloro-2-(1-fluoroethyl)phenyl]cyclobutan-1-amine
SMILESCC(F)c1c(Cl)cccc1C1(N)CCC1
InChIInChI=1S/C12H15ClFN/c1-8(14)11-9(4-2-5-10(11)13)12(15)6-3-7-12/h2,4-5,8H,3,6-7,15H2,1H3
InChIKeyGKVLQISHZCFOCQ-UHFFFAOYSA-N
XLogP3.71
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.71
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-2-(1-fluoroethyl)phenyl]cyclobutan-1-amine?
The IUPAC name of 1-[3-chloro-2-(1-fluoroethyl)phenyl]cyclobutan-1-amine (CID 117327875) is 1-[3-chloro-2-(1-fluoroethyl)phenyl]cyclobutan-1-amine.
What is the SMILES notation for 1-[3-chloro-2-(1-fluoroethyl)phenyl]cyclobutan-1-amine?
The canonical SMILES for 1-[3-chloro-2-(1-fluoroethyl)phenyl]cyclobutan-1-amine is CC(F)c1c(Cl)cccc1C1(N)CCC1.
What is the InChIKey of 1-[3-chloro-2-(1-fluoroethyl)phenyl]cyclobutan-1-amine?
The InChIKey is GKVLQISHZCFOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFN/c1-8(14)11-9(4-2-5-10(11)13)12(15)6-3-7-12/h2,4-5,8H,3,6-7,15H2,1H3.
What are the key properties of 1-[3-chloro-2-(1-fluoroethyl)phenyl]cyclobutan-1-amine?
1-[3-chloro-2-(1-fluoroethyl)phenyl]cyclobutan-1-amine has a molecular weight of 227.71 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-2-(1-fluoroethyl)phenyl]cyclobutan-1-amine is sourced from PubChem (CID 117327875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).