3-(1-cyclobutyl-2-fluoroethyl)aniline

C12H16FN — CID 115019523

IUPAC3-(1-cyclobutyl-2-fluoroethyl)aniline
SMILESNc1cccc(C(CF)C2CCC2)c1
InChIInChI=1S/C12H16FN/c13-8-12(9-3-1-4-9)10-5-2-6-11(14)7-10/h2,5-7,9,12H,1,3-4,8,14H2
InChIKeyBRZUZRRYXLNDMR-UHFFFAOYSA-N
MW193.27 g/mol
LogP3.12
Rot. Bonds3

About 3-(1-cyclobutyl-2-fluoroethyl)aniline

3-(1-cyclobutyl-2-fluoroethyl)aniline (PubChem CID 115019523) has the molecular formula C12H16FN and a molecular weight of 193.27 g/mol. Its IUPAC name is 3-(1-cyclobutyl-2-fluoroethyl)aniline.

Molecular Properties

Compound Name3-(1-cyclobutyl-2-fluoroethyl)aniline
PubChem CID115019523
Molecular FormulaC12H16FN
Molecular Weight193.27 g/mol
Exact Mass193.13
IUPAC Name3-(1-cyclobutyl-2-fluoroethyl)aniline
SMILESNc1cccc(C(CF)C2CCC2)c1
InChIInChI=1S/C12H16FN/c13-8-12(9-3-1-4-9)10-5-2-6-11(14)7-10/h2,5-7,9,12H,1,3-4,8,14H2
InChIKeyBRZUZRRYXLNDMR-UHFFFAOYSA-N
XLogP3.12
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.27
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3-aminophenyl)-cyclobutylmethanol
CID 105437114
3-(1-cyclobutylethyl)aniline
CID 115014570
[4-(1-cyclobutyl-2-fluoroethyl)phenyl]methanamine
CID 115025387
2-(3-aminophenyl)-2-cyclobutylacetic acid
CID 166080335
4-(1-cyclopropyl-2-fluoroethyl)aniline
CID 115015431
3-(1-cyclopropyl-2,2-difluoroethyl)aniline
CID 115020982
(3-aminophenyl)-(oxan-3-yl)methanol
CID 107136268
3-cyclohexyl-3-(3-fluorophenyl)propan-1-amine
CID 82083463
2-cyclobutyl-2-phenylethanamine;hydrochloride
CID 155858547
3-(3-bromophenyl)-3-cyclobutylpropanal
CID 115049694
3-(3-chlorophenyl)-3-cyclohexylpropan-1-amine
CID 82087861
3-[1-[cyclopentylmethyl(methyl)amino]ethyl]aniline
CID 63632090

Frequently Asked Questions

What is the IUPAC name of 3-(1-cyclobutyl-2-fluoroethyl)aniline?
The IUPAC name of 3-(1-cyclobutyl-2-fluoroethyl)aniline (CID 115019523) is 3-(1-cyclobutyl-2-fluoroethyl)aniline.
What is the SMILES notation for 3-(1-cyclobutyl-2-fluoroethyl)aniline?
The canonical SMILES for 3-(1-cyclobutyl-2-fluoroethyl)aniline is Nc1cccc(C(CF)C2CCC2)c1.
What is the InChIKey of 3-(1-cyclobutyl-2-fluoroethyl)aniline?
The InChIKey is BRZUZRRYXLNDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN/c13-8-12(9-3-1-4-9)10-5-2-6-11(14)7-10/h2,5-7,9,12H,1,3-4,8,14H2.
What are the key properties of 3-(1-cyclobutyl-2-fluoroethyl)aniline?
3-(1-cyclobutyl-2-fluoroethyl)aniline has a molecular weight of 193.27 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-cyclobutyl-2-fluoroethyl)aniline is sourced from PubChem (CID 115019523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).