2,2,3,3-tetrafluoro-N-[(1S)-1-(3-fluorophenyl)ethyl]propan-1-amine

C11H12F5N — CID 112741217

IUPAC2,2,3,3-tetrafluoro-N-[(1S)-1-(3-fluorophenyl)ethyl]propan-1-amine
SMILESC[C@H](NCC(F)(F)C(F)F)c1cccc(F)c1
InChIInChI=1S/C11H12F5N/c1-7(8-3-2-4-9(12)5-8)17-6-11(15,16)10(13)14/h2-5,7,10,17H,6H2,1H3/t7-/m0/s1
InChIKeyILUDRWPWADREJP-ZETCQYMHSA-N
MW253.21 g/mol
LogP3.38
Rot. Bonds5

About 2,2,3,3-tetrafluoro-N-[(1S)-1-(3-fluorophenyl)ethyl]propan-1-amine

2,2,3,3-tetrafluoro-N-[(1S)-1-(3-fluorophenyl)ethyl]propan-1-amine (PubChem CID 112741217) has the molecular formula C11H12F5N and a molecular weight of 253.21 g/mol. Its IUPAC name is 2,2,3,3-tetrafluoro-N-[(1S)-1-(3-fluorophenyl)ethyl]propan-1-amine.

Molecular Properties

Compound Name2,2,3,3-tetrafluoro-N-[(1S)-1-(3-fluorophenyl)ethyl]propan-1-amine
PubChem CID112741217
Molecular FormulaC11H12F5N
Molecular Weight253.21 g/mol
Exact Mass253.09
IUPAC Name2,2,3,3-tetrafluoro-N-[(1S)-1-(3-fluorophenyl)ethyl]propan-1-amine
SMILESC[C@H](NCC(F)(F)C(F)F)c1cccc(F)c1
InChIInChI=1S/C11H12F5N/c1-7(8-3-2-4-9(12)5-8)17-6-11(15,16)10(13)14/h2-5,7,10,17H,6H2,1H3/t7-/m0/s1
InChIKeyILUDRWPWADREJP-ZETCQYMHSA-N
XLogP3.38
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.21
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(3-fluorophenyl)ethyl]-2,2-dimethylbutan-1-amine
CID 103460526
N'-[1-(3-fluorophenyl)ethyl]-N,N,2,2-tetramethylpropane-1,3-diamine
CID 43192144
(2R)-1-[[(1R)-1-(3-fluorophenyl)ethyl]amino]propan-2-ol
CID 93081927
N-[1-(3-bromophenyl)ethyl]-2,2,2-trifluoroethanamine
CID 24697682
(1S)-1-(3-fluorophenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine
CID 28541344
(2S)-4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]butan-2-ol
CID 96787699
N-[(1R)-1-(3-fluorophenyl)ethyl]-4-methylpentan-1-amine
CID 83155543
2-chloro-N-[(1R)-1-(3-fluorophenyl)ethyl]prop-2-en-1-amine
CID 81365572
N-[1-(3-fluorophenyl)ethyl]octan-1-amine
CID 43085696
3-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-methylpropanenitrile
CID 81365817
(3R)-N-[(1S)-1-(3-fluorophenyl)ethyl]-3-[(S)-methylsulfinyl]butan-1-amine
CID 97103906
4-[1-(3-fluorophenyl)ethylamino]-2,2-dimethylbutanenitrile
CID 65248124

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3-tetrafluoro-N-[(1S)-1-(3-fluorophenyl)ethyl]propan-1-amine?
The IUPAC name of 2,2,3,3-tetrafluoro-N-[(1S)-1-(3-fluorophenyl)ethyl]propan-1-amine (CID 112741217) is 2,2,3,3-tetrafluoro-N-[(1S)-1-(3-fluorophenyl)ethyl]propan-1-amine.
What is the SMILES notation for 2,2,3,3-tetrafluoro-N-[(1S)-1-(3-fluorophenyl)ethyl]propan-1-amine?
The canonical SMILES for 2,2,3,3-tetrafluoro-N-[(1S)-1-(3-fluorophenyl)ethyl]propan-1-amine is C[C@H](NCC(F)(F)C(F)F)c1cccc(F)c1.
What is the InChIKey of 2,2,3,3-tetrafluoro-N-[(1S)-1-(3-fluorophenyl)ethyl]propan-1-amine?
The InChIKey is ILUDRWPWADREJP-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H12F5N/c1-7(8-3-2-4-9(12)5-8)17-6-11(15,16)10(13)14/h2-5,7,10,17H,6H2,1H3/t7-/m0/s1.
What are the key properties of 2,2,3,3-tetrafluoro-N-[(1S)-1-(3-fluorophenyl)ethyl]propan-1-amine?
2,2,3,3-tetrafluoro-N-[(1S)-1-(3-fluorophenyl)ethyl]propan-1-amine has a molecular weight of 253.21 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3-tetrafluoro-N-[(1S)-1-(3-fluorophenyl)ethyl]propan-1-amine is sourced from PubChem (CID 112741217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).