[1-(aminomethyl)cyclobutyl]-(3-chloro-4-fluorophenyl)methanamine

C12H16ClFN2 — CID 116943859

IUPAC[1-(aminomethyl)cyclobutyl]-(3-chloro-4-fluorophenyl)methanamine
SMILESNCC1(C(N)c2ccc(F)c(Cl)c2)CCC1
InChIInChI=1S/C12H16ClFN2/c13-9-6-8(2-3-10(9)14)11(16)12(7-15)4-1-5-12/h2-3,6,11H,1,4-5,7,15-16H2
InChIKeyXDAQFDUYSVNXFZ-UHFFFAOYSA-N
MW242.73 g/mol
LogP2.61
Rot. Bonds3

About [1-(aminomethyl)cyclobutyl]-(3-chloro-4-fluorophenyl)methanamine

[1-(aminomethyl)cyclobutyl]-(3-chloro-4-fluorophenyl)methanamine (PubChem CID 116943859) has the molecular formula C12H16ClFN2 and a molecular weight of 242.73 g/mol. Its IUPAC name is [1-(aminomethyl)cyclobutyl]-(3-chloro-4-fluorophenyl)methanamine.

Molecular Properties

Compound Name[1-(aminomethyl)cyclobutyl]-(3-chloro-4-fluorophenyl)methanamine
PubChem CID116943859
Molecular FormulaC12H16ClFN2
Molecular Weight242.73 g/mol
Exact Mass242.10
IUPAC Name[1-(aminomethyl)cyclobutyl]-(3-chloro-4-fluorophenyl)methanamine
SMILESNCC1(C(N)c2ccc(F)c(Cl)c2)CCC1
InChIInChI=1S/C12H16ClFN2/c13-9-6-8(2-3-10(9)14)11(16)12(7-15)4-1-5-12/h2-3,6,11H,1,4-5,7,15-16H2
InChIKeyXDAQFDUYSVNXFZ-UHFFFAOYSA-N
XLogP2.61
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.73
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[amino-(3-chloro-4-fluorophenyl)methyl]cyclobutane-1-carbonitrile
CID 116943715
[1-(aminomethyl)cyclobutyl]-(3-fluoro-4-methoxyphenyl)methanamine
CID 116943800
[4-(aminomethyl)oxan-4-yl]-(3-chloro-4-fluorophenyl)methanol
CID 81156337
[1-(aminomethyl)cyclobutyl]-phenylmethanamine
CID 116943782
[1-(aminomethyl)cyclobutyl]-(3,4-difluorophenyl)methanol
CID 79137860
[1-[(3-chloro-4-fluorophenyl)-(methylamino)methyl]cyclobutyl]methanol
CID 116959052
[1-(3-chloro-4-fluorophenyl)cyclobutyl]methanamine
CID 117304698
(1S)-1-(3-chloro-4-fluorophenyl)-3-fluoropropan-1-amine
CID 131492690
[1-(aminomethyl)-3-ethylcyclopentyl]-(3-chloro-4-fluorophenyl)methanol
CID 81157099
(1R)-1-(3-chloro-4-fluorophenyl)butane-1,4-diamine;hydrochloride
CID 171201385
[1-(aminomethyl)cyclobutyl]-(4-propylphenyl)methanamine
CID 116943807
(1R)-1-(3-chloro-4-fluorophenyl)-2,2-dimethylpropan-1-amine;hydrochloride
CID 171246807

Frequently Asked Questions

What is the IUPAC name of [1-(aminomethyl)cyclobutyl]-(3-chloro-4-fluorophenyl)methanamine?
The IUPAC name of [1-(aminomethyl)cyclobutyl]-(3-chloro-4-fluorophenyl)methanamine (CID 116943859) is [1-(aminomethyl)cyclobutyl]-(3-chloro-4-fluorophenyl)methanamine.
What is the SMILES notation for [1-(aminomethyl)cyclobutyl]-(3-chloro-4-fluorophenyl)methanamine?
The canonical SMILES for [1-(aminomethyl)cyclobutyl]-(3-chloro-4-fluorophenyl)methanamine is NCC1(C(N)c2ccc(F)c(Cl)c2)CCC1.
What is the InChIKey of [1-(aminomethyl)cyclobutyl]-(3-chloro-4-fluorophenyl)methanamine?
The InChIKey is XDAQFDUYSVNXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFN2/c13-9-6-8(2-3-10(9)14)11(16)12(7-15)4-1-5-12/h2-3,6,11H,1,4-5,7,15-16H2.
What are the key properties of [1-(aminomethyl)cyclobutyl]-(3-chloro-4-fluorophenyl)methanamine?
[1-(aminomethyl)cyclobutyl]-(3-chloro-4-fluorophenyl)methanamine has a molecular weight of 242.73 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(aminomethyl)cyclobutyl]-(3-chloro-4-fluorophenyl)methanamine is sourced from PubChem (CID 116943859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).