4-[4-[(1R)-1-aminoethyl]-3-fluorophenoxy]butanenitrile

C12H15FN2O — CID 107718107

IUPAC4-[4-[(1R)-1-aminoethyl]-3-fluorophenoxy]butanenitrile
SMILESC[C@@H](N)c1ccc(OCCCC#N)cc1F
InChIInChI=1S/C12H15FN2O/c1-9(15)11-5-4-10(8-12(11)13)16-7-3-2-6-14/h4-5,8-9H,2-3,7,15H2,1H3/t9-/m1/s1
InChIKeyQJENFWRCQYWTRX-SECBINFHSA-N
MW222.26 g/mol
LogP2.53
Rot. Bonds5

About 4-[4-[(1R)-1-aminoethyl]-3-fluorophenoxy]butanenitrile

4-[4-[(1R)-1-aminoethyl]-3-fluorophenoxy]butanenitrile (PubChem CID 107718107) has the molecular formula C12H15FN2O and a molecular weight of 222.26 g/mol. Its IUPAC name is 4-[4-[(1R)-1-aminoethyl]-3-fluorophenoxy]butanenitrile.

Molecular Properties

Compound Name4-[4-[(1R)-1-aminoethyl]-3-fluorophenoxy]butanenitrile
PubChem CID107718107
Molecular FormulaC12H15FN2O
Molecular Weight222.26 g/mol
Exact Mass222.12
IUPAC Name4-[4-[(1R)-1-aminoethyl]-3-fluorophenoxy]butanenitrile
SMILESC[C@@H](N)c1ccc(OCCCC#N)cc1F
InChIInChI=1S/C12H15FN2O/c1-9(15)11-5-4-10(8-12(11)13)16-7-3-2-6-14/h4-5,8-9H,2-3,7,15H2,1H3/t9-/m1/s1
InChIKeyQJENFWRCQYWTRX-SECBINFHSA-N
XLogP2.53
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(1S)-1-aminoethyl]-3-fluorophenoxy]ethanol
CID 107718833
(1R)-1-(2-fluoro-4-hexoxyphenyl)ethanamine
CID 107718481
1-(2-fluoro-4-heptoxyphenyl)ethanamine
CID 107715824
(1R)-1-[4-(4,4-dimethylpentoxy)-2-fluorophenyl]ethanamine
CID 114209341
1-[2-fluoro-4-(2-phenoxyethoxy)phenyl]ethanamine
CID 107716078
1-[4-[2-(dimethylamino)ethoxy]-2-fluorophenyl]ethanamine
CID 107716293
2-[4-[(1R)-1-aminoethyl]-3-fluorophenoxy]-N-(2-cyanoethyl)acetamide
CID 107718150
2-[4-[(1S)-1-aminoethyl]-3-fluorophenoxy]-N-(2-cyanoethyl)acetamide
CID 107718715
1-[2-fluoro-4-[3-(2-methoxyethoxy)propoxy]phenyl]ethanamine
CID 107715807
(1R)-1-[2-fluoro-4-[2-(2-methoxyethoxy)ethoxy]phenyl]ethanamine
CID 107718394
(1R)-1-[2-fluoro-4-[2-(3-methoxypropoxy)ethoxy]phenyl]ethanamine
CID 107718203
(1S)-1-[2-fluoro-4-(2-phenylethoxy)phenyl]ethanamine
CID 107718914

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1R)-1-aminoethyl]-3-fluorophenoxy]butanenitrile?
The IUPAC name of 4-[4-[(1R)-1-aminoethyl]-3-fluorophenoxy]butanenitrile (CID 107718107) is 4-[4-[(1R)-1-aminoethyl]-3-fluorophenoxy]butanenitrile.
What is the SMILES notation for 4-[4-[(1R)-1-aminoethyl]-3-fluorophenoxy]butanenitrile?
The canonical SMILES for 4-[4-[(1R)-1-aminoethyl]-3-fluorophenoxy]butanenitrile is C[C@@H](N)c1ccc(OCCCC#N)cc1F.
What is the InChIKey of 4-[4-[(1R)-1-aminoethyl]-3-fluorophenoxy]butanenitrile?
The InChIKey is QJENFWRCQYWTRX-SECBINFHSA-N. The full InChI is InChI=1S/C12H15FN2O/c1-9(15)11-5-4-10(8-12(11)13)16-7-3-2-6-14/h4-5,8-9H,2-3,7,15H2,1H3/t9-/m1/s1.
What are the key properties of 4-[4-[(1R)-1-aminoethyl]-3-fluorophenoxy]butanenitrile?
4-[4-[(1R)-1-aminoethyl]-3-fluorophenoxy]butanenitrile has a molecular weight of 222.26 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1R)-1-aminoethyl]-3-fluorophenoxy]butanenitrile is sourced from PubChem (CID 107718107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).