2-[[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]amino]-5-nitrobenzonitrile

C16H13F2N3O3 — CID 25345829

IUPAC2-[[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]amino]-5-nitrobenzonitrile
SMILESC[C@H](Nc1ccc([N+](=O)[O-])cc1C#N)c1ccc(OC(F)F)cc1
InChIInChI=1S/C16H13F2N3O3/c1-10(11-2-5-14(6-3-11)24-16(17)18)20-15-7-4-13(21(22)23)8-12(15)9-19/h2-8,10,16,20H,1H3/t10-/m0/s1
InChIKeyYJGWEFFJEPUSTD-JTQLQIEISA-N
MW333.29 g/mol
LogP4.24
Rot. Bonds6

About 2-[[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]amino]-5-nitrobenzonitrile

2-[[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]amino]-5-nitrobenzonitrile (PubChem CID 25345829) has the molecular formula C16H13F2N3O3 and a molecular weight of 333.29 g/mol. Its IUPAC name is 2-[[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]amino]-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-[[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]amino]-5-nitrobenzonitrile
PubChem CID25345829
Molecular FormulaC16H13F2N3O3
Molecular Weight333.29 g/mol
Exact Mass333.09
IUPAC Name2-[[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]amino]-5-nitrobenzonitrile
SMILESC[C@H](Nc1ccc([N+](=O)[O-])cc1C#N)c1ccc(OC(F)F)cc1
InChIInChI=1S/C16H13F2N3O3/c1-10(11-2-5-14(6-3-11)24-16(17)18)20-15-7-4-13(21(22)23)8-12(15)9-19/h2-8,10,16,20H,1H3/t10-/m0/s1
InChIKeyYJGWEFFJEPUSTD-JTQLQIEISA-N
XLogP4.24
TPSA88.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.29
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-nitro-2-[[(1R)-1-phenylethyl]amino]benzonitrile
CID 7922994
2-[4-(difluoromethoxy)anilino]-5-nitrobenzonitrile
CID 9311738
2-[[4-(difluoromethoxy)phenyl]methylamino]-5-nitrobenzonitrile
CID 39772483
5-nitro-2-[[(1S)-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]amino]benzonitrile
CID 94146976
2-[1-(5-methylfuran-2-yl)ethylamino]-5-nitrobenzonitrile
CID 43025707
4-[1-[4-(difluoromethoxy)phenyl]ethylamino]-3-fluorobenzonitrile
CID 133350712
N-[1-[4-(difluoromethoxy)phenyl]ethyl]-3-fluoro-2-nitroaniline
CID 133350682
2-[[(1R)-1-(4-methoxyphenyl)propyl]amino]-5-nitrobenzonitrile
CID 9340089
5-nitro-2-[[(2R)-pentan-2-yl]amino]benzonitrile
CID 29040916
2-(4-hydroxybutan-2-ylamino)-5-nitrobenzonitrile
CID 78997470
2-[1-(5-methylthiophen-2-yl)ethylamino]-5-nitrobenzonitrile
CID 43742440
2-chloro-N-[1-[4-(difluoromethoxy)phenyl]ethyl]-4-nitrobenzamide
CID 42948348

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]amino]-5-nitrobenzonitrile?
The IUPAC name of 2-[[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]amino]-5-nitrobenzonitrile (CID 25345829) is 2-[[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]amino]-5-nitrobenzonitrile.
What is the SMILES notation for 2-[[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]amino]-5-nitrobenzonitrile?
The canonical SMILES for 2-[[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]amino]-5-nitrobenzonitrile is C[C@H](Nc1ccc([N+](=O)[O-])cc1C#N)c1ccc(OC(F)F)cc1.
What is the InChIKey of 2-[[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]amino]-5-nitrobenzonitrile?
The InChIKey is YJGWEFFJEPUSTD-JTQLQIEISA-N. The full InChI is InChI=1S/C16H13F2N3O3/c1-10(11-2-5-14(6-3-11)24-16(17)18)20-15-7-4-13(21(22)23)8-12(15)9-19/h2-8,10,16,20H,1H3/t10-/m0/s1.
What are the key properties of 2-[[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]amino]-5-nitrobenzonitrile?
2-[[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]amino]-5-nitrobenzonitrile has a molecular weight of 333.29 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]amino]-5-nitrobenzonitrile is sourced from PubChem (CID 25345829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).