3-(2-fluorophenyl)-N-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]cyclobutan-1-amine

C17H22F4N2 — CID 124698420

IUPAC3-(2-fluorophenyl)-N-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]cyclobutan-1-amine
SMILESFc1ccccc1C1CC(NC[C@@H]2CCN(CC(F)(F)F)C2)C1
InChIInChI=1S/C17H22F4N2/c18-16-4-2-1-3-15(16)13-7-14(8-13)22-9-12-5-6-23(10-12)11-17(19,20)21/h1-4,12-14,22H,5-11H2/t12-,13?,14?/m0/s1
InChIKeyXEQXLDUJTQQLAB-HSBZDZAISA-N
MW330.37 g/mol
LogP3.55
Rot. Bonds5

About 3-(2-fluorophenyl)-N-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]cyclobutan-1-amine

3-(2-fluorophenyl)-N-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]cyclobutan-1-amine (PubChem CID 124698420) has the molecular formula C17H22F4N2 and a molecular weight of 330.37 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-N-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]cyclobutan-1-amine.

Molecular Properties

Compound Name3-(2-fluorophenyl)-N-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]cyclobutan-1-amine
PubChem CID124698420
Molecular FormulaC17H22F4N2
Molecular Weight330.37 g/mol
Exact Mass330.17
IUPAC Name3-(2-fluorophenyl)-N-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]cyclobutan-1-amine
SMILESFc1ccccc1C1CC(NC[C@@H]2CCN(CC(F)(F)F)C2)C1
InChIInChI=1S/C17H22F4N2/c18-16-4-2-1-3-15(16)13-7-14(8-13)22-9-12-5-6-23(10-12)11-17(19,20)21/h1-4,12-14,22H,5-11H2/t12-,13?,14?/m0/s1
InChIKeyXEQXLDUJTQQLAB-HSBZDZAISA-N
XLogP3.55
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(cyclohexylmethyl)-3-(2-fluorophenyl)cyclobutan-1-amine
CID 43635354
3-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]cyclopentane-1,3-diamine
CID 79462149
N-[(1-ethylpyrrolidin-3-yl)methyl]-3-(2-methoxyphenyl)cyclobutan-1-amine
CID 60856193
N-[[1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]methyl]cyclopropanamine
CID 62512068
N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]benzamide
CID 61245229
N-[(1-ethylpyrrolidin-3-yl)methyl]-3-(4-fluorophenyl)cyclobutan-1-amine
CID 60856023
1-[2-(2-fluorophenyl)cyclopropyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111916041
3-(2-methoxyphenyl)-N-[(1-methylpyrrolidin-3-yl)methyl]cyclobutan-1-amine
CID 60856262
3,3,5-trimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]cyclohexan-1-amine
CID 60854964
1-cyclopropyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]methanamine
CID 60856164
1-[2-(2-fluorophenyl)cyclopropyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111916040
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine
CID 60816945

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-N-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]cyclobutan-1-amine?
The IUPAC name of 3-(2-fluorophenyl)-N-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]cyclobutan-1-amine (CID 124698420) is 3-(2-fluorophenyl)-N-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]cyclobutan-1-amine.
What is the SMILES notation for 3-(2-fluorophenyl)-N-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]cyclobutan-1-amine?
The canonical SMILES for 3-(2-fluorophenyl)-N-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]cyclobutan-1-amine is Fc1ccccc1C1CC(NC[C@@H]2CCN(CC(F)(F)F)C2)C1.
What is the InChIKey of 3-(2-fluorophenyl)-N-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]cyclobutan-1-amine?
The InChIKey is XEQXLDUJTQQLAB-HSBZDZAISA-N. The full InChI is InChI=1S/C17H22F4N2/c18-16-4-2-1-3-15(16)13-7-14(8-13)22-9-12-5-6-23(10-12)11-17(19,20)21/h1-4,12-14,22H,5-11H2/t12-,13?,14?/m0/s1.
What are the key properties of 3-(2-fluorophenyl)-N-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]cyclobutan-1-amine?
3-(2-fluorophenyl)-N-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]cyclobutan-1-amine has a molecular weight of 330.37 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-N-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]cyclobutan-1-amine is sourced from PubChem (CID 124698420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).