N-[(3-fluoro-5-nitrophenyl)methyl]-4-propan-2-ylaniline

C16H17FN2O2 — CID 115980258

IUPACN-[(3-fluoro-5-nitrophenyl)methyl]-4-propan-2-ylaniline
SMILESCC(C)c1ccc(NCc2cc(F)cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H17FN2O2/c1-11(2)13-3-5-15(6-4-13)18-10-12-7-14(17)9-16(8-12)19(20)21/h3-9,11,18H,10H2,1-2H3
InChIKeyYCMUGIYYISHUKK-UHFFFAOYSA-N
MW288.32 g/mol
LogP4.47
Rot. Bonds5

About N-[(3-fluoro-5-nitrophenyl)methyl]-4-propan-2-ylaniline

N-[(3-fluoro-5-nitrophenyl)methyl]-4-propan-2-ylaniline (PubChem CID 115980258) has the molecular formula C16H17FN2O2 and a molecular weight of 288.32 g/mol. Its IUPAC name is N-[(3-fluoro-5-nitrophenyl)methyl]-4-propan-2-ylaniline.

Molecular Properties

Compound NameN-[(3-fluoro-5-nitrophenyl)methyl]-4-propan-2-ylaniline
PubChem CID115980258
Molecular FormulaC16H17FN2O2
Molecular Weight288.32 g/mol
Exact Mass288.13
IUPAC NameN-[(3-fluoro-5-nitrophenyl)methyl]-4-propan-2-ylaniline
SMILESCC(C)c1ccc(NCc2cc(F)cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H17FN2O2/c1-11(2)13-3-5-15(6-4-13)18-10-12-7-14(17)9-16(8-12)19(20)21/h3-9,11,18H,10H2,1-2H3
InChIKeyYCMUGIYYISHUKK-UHFFFAOYSA-N
XLogP4.47
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-chloro-N-[(3-fluoro-5-nitrophenyl)methyl]-4-methylaniline
CID 115980233
3-chloro-5-fluoro-N-[(3-fluoro-5-nitrophenyl)methyl]aniline
CID 107364783
(1R)-N-[(3-fluoro-5-nitrophenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 103954457
N-[[4-(difluoromethyl)phenyl]methyl]-3-fluoro-5-nitroaniline
CID 107334451
(1S)-N-[(3-fluoro-5-nitrophenyl)methyl]-1-phenylethanamine
CID 103954453
N-[(3,5-dichlorophenyl)methyl]-3-fluoro-5-nitroaniline
CID 107334707
2-[(3-fluoro-5-nitrophenyl)methylamino]propan-1-ol
CID 112646660
2,6-dibromo-N-[(3-fluoro-5-nitrophenyl)methyl]aniline
CID 107598763
3-fluoro-N-[[4-(methoxymethyl)phenyl]methyl]-5-nitroaniline
CID 107334714
N-[(3-fluoro-5-nitrophenyl)methyl]-2-methoxypropan-1-amine
CID 102698114
N-[(3-fluoro-5-nitrophenyl)methyl]-2,3-dimethylaniline
CID 115980289
N-[(3-fluoro-5-nitrophenyl)methyl]-1-thiophen-3-ylethanamine
CID 112646749

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-5-nitrophenyl)methyl]-4-propan-2-ylaniline?
The IUPAC name of N-[(3-fluoro-5-nitrophenyl)methyl]-4-propan-2-ylaniline (CID 115980258) is N-[(3-fluoro-5-nitrophenyl)methyl]-4-propan-2-ylaniline.
What is the SMILES notation for N-[(3-fluoro-5-nitrophenyl)methyl]-4-propan-2-ylaniline?
The canonical SMILES for N-[(3-fluoro-5-nitrophenyl)methyl]-4-propan-2-ylaniline is CC(C)c1ccc(NCc2cc(F)cc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[(3-fluoro-5-nitrophenyl)methyl]-4-propan-2-ylaniline?
The InChIKey is YCMUGIYYISHUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O2/c1-11(2)13-3-5-15(6-4-13)18-10-12-7-14(17)9-16(8-12)19(20)21/h3-9,11,18H,10H2,1-2H3.
What are the key properties of N-[(3-fluoro-5-nitrophenyl)methyl]-4-propan-2-ylaniline?
N-[(3-fluoro-5-nitrophenyl)methyl]-4-propan-2-ylaniline has a molecular weight of 288.32 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-5-nitrophenyl)methyl]-4-propan-2-ylaniline is sourced from PubChem (CID 115980258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).