3-[(3-chloro-4-fluorophenyl)-(dimethylamino)methyl]cyclobutan-1-amine

C13H18ClFN2 — CID 116907322

IUPAC3-[(3-chloro-4-fluorophenyl)-(dimethylamino)methyl]cyclobutan-1-amine
SMILESCN(C)C(c1ccc(F)c(Cl)c1)C1CC(N)C1
InChIInChI=1S/C13H18ClFN2/c1-17(2)13(9-5-10(16)6-9)8-3-4-12(15)11(14)7-8/h3-4,7,9-10,13H,5-6,16H2,1-2H3
InChIKeyAKCFFLWXLXAPCU-UHFFFAOYSA-N
MW256.75 g/mol
LogP2.82
Rot. Bonds3

About 3-[(3-chloro-4-fluorophenyl)-(dimethylamino)methyl]cyclobutan-1-amine

3-[(3-chloro-4-fluorophenyl)-(dimethylamino)methyl]cyclobutan-1-amine (PubChem CID 116907322) has the molecular formula C13H18ClFN2 and a molecular weight of 256.75 g/mol. Its IUPAC name is 3-[(3-chloro-4-fluorophenyl)-(dimethylamino)methyl]cyclobutan-1-amine.

Molecular Properties

Compound Name3-[(3-chloro-4-fluorophenyl)-(dimethylamino)methyl]cyclobutan-1-amine
PubChem CID116907322
Molecular FormulaC13H18ClFN2
Molecular Weight256.75 g/mol
Exact Mass256.11
IUPAC Name3-[(3-chloro-4-fluorophenyl)-(dimethylamino)methyl]cyclobutan-1-amine
SMILESCN(C)C(c1ccc(F)c(Cl)c1)C1CC(N)C1
InChIInChI=1S/C13H18ClFN2/c1-17(2)13(9-5-10(16)6-9)8-3-4-12(15)11(14)7-8/h3-4,7,9-10,13H,5-6,16H2,1-2H3
InChIKeyAKCFFLWXLXAPCU-UHFFFAOYSA-N
XLogP2.82
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.75
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[dimethylamino-(3-ethyl-4-methoxyphenyl)methyl]cyclobutan-1-amine
CID 116907304
(3-chloro-4-fluorophenyl)-cyclohexylmethanamine
CID 63093302
ethyl 2-(3-chloro-4-fluorophenyl)-2-(dimethylamino)acetate
CID 116914266
(1R)-1-(3-chloro-4-fluorophenyl)-2,2-dimethylpropan-1-amine;hydrochloride
CID 171246807
3-(3-chloro-4-fluorophenyl)-3-(dimethylamino)propanenitrile
CID 116909949
(R)-(3-chloro-4-fluorophenyl)-(oxan-4-yl)methanamine
CID 131491152
1-(3-chloro-4-fluorophenyl)-N-cyclopropyl-N-ethylethane-1,2-diamine
CID 81144895
1-(3-chloro-4-fluorophenyl)-2-N,2-dimethylpropane-1,2-diamine
CID 116938921
(1S)-1-(3-chloro-4-fluorophenyl)-2-propan-2-yloxyethanamine
CID 118021269
[1-[1-(3-chloro-4-fluorophenyl)ethyl]-5-methylpyrrolidin-3-yl]methanamine
CID 113320017
(1S)-3-amino-1-(3-chloro-4-fluorophenyl)propan-1-ol
CID 96845808
(1R,2R)-1-amino-1-(3-chloro-4-fluorophenyl)propan-2-ol
CID 130663904

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-fluorophenyl)-(dimethylamino)methyl]cyclobutan-1-amine?
The IUPAC name of 3-[(3-chloro-4-fluorophenyl)-(dimethylamino)methyl]cyclobutan-1-amine (CID 116907322) is 3-[(3-chloro-4-fluorophenyl)-(dimethylamino)methyl]cyclobutan-1-amine.
What is the SMILES notation for 3-[(3-chloro-4-fluorophenyl)-(dimethylamino)methyl]cyclobutan-1-amine?
The canonical SMILES for 3-[(3-chloro-4-fluorophenyl)-(dimethylamino)methyl]cyclobutan-1-amine is CN(C)C(c1ccc(F)c(Cl)c1)C1CC(N)C1.
What is the InChIKey of 3-[(3-chloro-4-fluorophenyl)-(dimethylamino)methyl]cyclobutan-1-amine?
The InChIKey is AKCFFLWXLXAPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFN2/c1-17(2)13(9-5-10(16)6-9)8-3-4-12(15)11(14)7-8/h3-4,7,9-10,13H,5-6,16H2,1-2H3.
What are the key properties of 3-[(3-chloro-4-fluorophenyl)-(dimethylamino)methyl]cyclobutan-1-amine?
3-[(3-chloro-4-fluorophenyl)-(dimethylamino)methyl]cyclobutan-1-amine has a molecular weight of 256.75 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-fluorophenyl)-(dimethylamino)methyl]cyclobutan-1-amine is sourced from PubChem (CID 116907322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).