(3R)-3-amino-3-(4-fluorophenyl)butanenitrile

C10H11FN2 — CID 131059334

IUPAC(3R)-3-amino-3-(4-fluorophenyl)butanenitrile
SMILESC[C@@](N)(CC#N)c1ccc(F)cc1
InChIInChI=1S/C10H11FN2/c1-10(13,6-7-12)8-2-4-9(11)5-3-8/h2-5H,6,13H2,1H3/t10-/m1/s1
InChIKeyIBKPUUZFAYCTQC-SNVBAGLBSA-N
MW178.21 g/mol
LogP1.91
Rot. Bonds2

About (3R)-3-amino-3-(4-fluorophenyl)butanenitrile

(3R)-3-amino-3-(4-fluorophenyl)butanenitrile (PubChem CID 131059334) has the molecular formula C10H11FN2 and a molecular weight of 178.21 g/mol. Its IUPAC name is (3R)-3-amino-3-(4-fluorophenyl)butanenitrile.

Molecular Properties

Compound Name(3R)-3-amino-3-(4-fluorophenyl)butanenitrile
PubChem CID131059334
Molecular FormulaC10H11FN2
Molecular Weight178.21 g/mol
Exact Mass178.09
IUPAC Name(3R)-3-amino-3-(4-fluorophenyl)butanenitrile
SMILESC[C@@](N)(CC#N)c1ccc(F)cc1
InChIInChI=1S/C10H11FN2/c1-10(13,6-7-12)8-2-4-9(11)5-3-8/h2-5H,6,13H2,1H3/t10-/m1/s1
InChIKeyIBKPUUZFAYCTQC-SNVBAGLBSA-N
XLogP1.91
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.21
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-amino-3-phenylbutanenitrile
CID 130848361
2-(4-fluorophenyl)propane-1,2-diamine
CID 116855534
3,3-bis(4-fluorophenyl)-3-hydroxypropanenitrile
CID 171986042
2-(4-fluorophenyl)-1-(4-methylphenyl)propan-2-amine
CID 60799223
2-(4-fluorophenyl)propan-2-amine
CID 13025665
2-(4-fluorophenyl)pent-4-en-2-amine
CID 130060488
(3R)-3-amino-3-(2-fluoro-5-methylphenyl)butanenitrile
CID 130695934
2-(4-fluorophenyl)-2-hydroxypropanenitrile
CID 57349674
1-(4-fluorophenyl)-1-(4-methylphenyl)ethanamine
CID 60799030
1-(4-fluorophenyl)-2-[4-(trifluoromethyl)phenyl]propan-2-amine
CID 114833903
4-(4-fluorophenyl)-3-hydroxy-3-methylbutanenitrile
CID 114835001
(3S)-3-amino-3-(3-methoxyphenyl)butanenitrile
CID 130657362

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-3-(4-fluorophenyl)butanenitrile?
The IUPAC name of (3R)-3-amino-3-(4-fluorophenyl)butanenitrile (CID 131059334) is (3R)-3-amino-3-(4-fluorophenyl)butanenitrile.
What is the SMILES notation for (3R)-3-amino-3-(4-fluorophenyl)butanenitrile?
The canonical SMILES for (3R)-3-amino-3-(4-fluorophenyl)butanenitrile is C[C@@](N)(CC#N)c1ccc(F)cc1.
What is the InChIKey of (3R)-3-amino-3-(4-fluorophenyl)butanenitrile?
The InChIKey is IBKPUUZFAYCTQC-SNVBAGLBSA-N. The full InChI is InChI=1S/C10H11FN2/c1-10(13,6-7-12)8-2-4-9(11)5-3-8/h2-5H,6,13H2,1H3/t10-/m1/s1.
What are the key properties of (3R)-3-amino-3-(4-fluorophenyl)butanenitrile?
(3R)-3-amino-3-(4-fluorophenyl)butanenitrile has a molecular weight of 178.21 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-3-(4-fluorophenyl)butanenitrile is sourced from PubChem (CID 131059334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).