4-[(1R)-1-aminoethyl]-3,5-difluorobenzonitrile

C9H8F2N2 — CID 55292784

IUPAC4-[(1R)-1-aminoethyl]-3,5-difluorobenzonitrile
SMILESC[C@@H](N)c1c(F)cc(C#N)cc1F
InChIInChI=1S/C9H8F2N2/c1-5(13)9-7(10)2-6(4-12)3-8(9)11/h2-3,5H,13H2,1H3/t5-/m1/s1
InChIKeyQXERSYRHFHRBIB-RXMQYKEDSA-N
MW182.17 g/mol
LogP1.86
Rot. Bonds1

About 4-[(1R)-1-aminoethyl]-3,5-difluorobenzonitrile

4-[(1R)-1-aminoethyl]-3,5-difluorobenzonitrile (PubChem CID 55292784) has the molecular formula C9H8F2N2 and a molecular weight of 182.17 g/mol. Its IUPAC name is 4-[(1R)-1-aminoethyl]-3,5-difluorobenzonitrile.

Molecular Properties

Compound Name4-[(1R)-1-aminoethyl]-3,5-difluorobenzonitrile
PubChem CID55292784
Molecular FormulaC9H8F2N2
Molecular Weight182.17 g/mol
Exact Mass182.07
IUPAC Name4-[(1R)-1-aminoethyl]-3,5-difluorobenzonitrile
SMILESC[C@@H](N)c1c(F)cc(C#N)cc1F
InChIInChI=1S/C9H8F2N2/c1-5(13)9-7(10)2-6(4-12)3-8(9)11/h2-3,5H,13H2,1H3/t5-/m1/s1
InChIKeyQXERSYRHFHRBIB-RXMQYKEDSA-N
XLogP1.86
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-bromo-2,6-difluorophenyl)ethanamine
CID 67403497
4-(2-aminopropylamino)-3,5-difluorobenzonitrile
CID 81293263
4-[2-[(1R)-1-aminoethyl]-3-fluorophenoxy]-3-fluorobenzonitrile
CID 107665517
4-[2-(1-aminoethyl)-3-methoxyphenoxy]-3-fluorobenzonitrile
CID 107665589
4-amino-3-bromo-5-fluorobenzonitrile
CID 28820660
1-(2,6-difluoro-4-methoxyphenyl)ethanamine;hydrochloride
CID 118992878
(1S)-1-(2,6-difluoro-4-methoxyphenyl)ethanamine;hydrochloride
CID 118992875
4-chloro-3,5-difluorobenzonitrile
CID 19612372
3-(bromomethyl)-4,5-difluorobenzonitrile
CID 131211654
3-(1-aminoethyl)-5-(trifluoromethyl)benzonitrile
CID 130021981
3,5-difluoro-4-[(1S,2R)-2-propan-2-ylcyclopropyl]benzonitrile
CID 167340262
3-[(1R)-1-aminoethyl]-5-(trifluoromethyl)benzonitrile
CID 131479174

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-aminoethyl]-3,5-difluorobenzonitrile?
The IUPAC name of 4-[(1R)-1-aminoethyl]-3,5-difluorobenzonitrile (CID 55292784) is 4-[(1R)-1-aminoethyl]-3,5-difluorobenzonitrile.
What is the SMILES notation for 4-[(1R)-1-aminoethyl]-3,5-difluorobenzonitrile?
The canonical SMILES for 4-[(1R)-1-aminoethyl]-3,5-difluorobenzonitrile is C[C@@H](N)c1c(F)cc(C#N)cc1F.
What is the InChIKey of 4-[(1R)-1-aminoethyl]-3,5-difluorobenzonitrile?
The InChIKey is QXERSYRHFHRBIB-RXMQYKEDSA-N. The full InChI is InChI=1S/C9H8F2N2/c1-5(13)9-7(10)2-6(4-12)3-8(9)11/h2-3,5H,13H2,1H3/t5-/m1/s1.
What are the key properties of 4-[(1R)-1-aminoethyl]-3,5-difluorobenzonitrile?
4-[(1R)-1-aminoethyl]-3,5-difluorobenzonitrile has a molecular weight of 182.17 g/mol, XLogP of 1.86, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-aminoethyl]-3,5-difluorobenzonitrile is sourced from PubChem (CID 55292784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).