N-[(1-tert-butyltriazol-4-yl)methyl]-4-fluoro-3-nitroaniline

C13H16FN5O2 — CID 103398802

IUPACN-[(1-tert-butyltriazol-4-yl)methyl]-4-fluoro-3-nitroaniline
SMILESCC(C)(C)n1cc(CNc2ccc(F)c([N+](=O)[O-])c2)nn1
InChIInChI=1S/C13H16FN5O2/c1-13(2,3)18-8-10(16-17-18)7-15-9-4-5-11(14)12(6-9)19(20)21/h4-6,8,15H,7H2,1-3H3
InChIKeyBYJNVBZCQUNDKU-UHFFFAOYSA-N
MW293.30 g/mol
LogP2.69
Rot. Bonds4

About N-[(1-tert-butyltriazol-4-yl)methyl]-4-fluoro-3-nitroaniline

N-[(1-tert-butyltriazol-4-yl)methyl]-4-fluoro-3-nitroaniline (PubChem CID 103398802) has the molecular formula C13H16FN5O2 and a molecular weight of 293.30 g/mol. Its IUPAC name is N-[(1-tert-butyltriazol-4-yl)methyl]-4-fluoro-3-nitroaniline.

Molecular Properties

Compound NameN-[(1-tert-butyltriazol-4-yl)methyl]-4-fluoro-3-nitroaniline
PubChem CID103398802
Molecular FormulaC13H16FN5O2
Molecular Weight293.30 g/mol
Exact Mass293.13
IUPAC NameN-[(1-tert-butyltriazol-4-yl)methyl]-4-fluoro-3-nitroaniline
SMILESCC(C)(C)n1cc(CNc2ccc(F)c([N+](=O)[O-])c2)nn1
InChIInChI=1S/C13H16FN5O2/c1-13(2,3)18-8-10(16-17-18)7-15-9-4-5-11(14)12(6-9)19(20)21/h4-6,8,15H,7H2,1-3H3
InChIKeyBYJNVBZCQUNDKU-UHFFFAOYSA-N
XLogP2.69
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-[(1-tert-butyltriazol-4-yl)methyl]-4-fluoroaniline
CID 103398542
4-fluoro-3-nitro-N-(thiadiazol-4-ylmethyl)aniline
CID 43719364
4-fluoro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-nitroaniline
CID 30147587
N-[(1-tert-butyltriazol-4-yl)methyl]-4-iodoaniline
CID 103398664
N-[(1-ethylpyrrol-3-yl)methyl]-4-fluoro-3-nitroaniline
CID 66414155
N-[(2,4-difluorophenyl)methyl]-4-fluoro-3-nitroaniline
CID 43719245
N-[(4-chlorophenyl)methyl]-4-fluoro-3-nitroaniline
CID 43232414
N-[(1-tert-butyltriazol-4-yl)methyl]-4-methoxy-3-methylaniline
CID 103398997
N-[(5-chloro-1-methylimidazol-2-yl)methyl]-4-fluoro-3-nitroaniline
CID 78840585
4-fluoro-N-(furan-3-ylmethyl)-3-nitroaniline
CID 55163988
4-fluoro-3-nitro-N-[(2,3,6-trichlorophenyl)methyl]aniline
CID 43785712
N-[[1-(4-fluoro-3-nitrophenyl)triazol-4-yl]methyl]ethanamine
CID 66207104

Frequently Asked Questions

What is the IUPAC name of N-[(1-tert-butyltriazol-4-yl)methyl]-4-fluoro-3-nitroaniline?
The IUPAC name of N-[(1-tert-butyltriazol-4-yl)methyl]-4-fluoro-3-nitroaniline (CID 103398802) is N-[(1-tert-butyltriazol-4-yl)methyl]-4-fluoro-3-nitroaniline.
What is the SMILES notation for N-[(1-tert-butyltriazol-4-yl)methyl]-4-fluoro-3-nitroaniline?
The canonical SMILES for N-[(1-tert-butyltriazol-4-yl)methyl]-4-fluoro-3-nitroaniline is CC(C)(C)n1cc(CNc2ccc(F)c([N+](=O)[O-])c2)nn1.
What is the InChIKey of N-[(1-tert-butyltriazol-4-yl)methyl]-4-fluoro-3-nitroaniline?
The InChIKey is BYJNVBZCQUNDKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN5O2/c1-13(2,3)18-8-10(16-17-18)7-15-9-4-5-11(14)12(6-9)19(20)21/h4-6,8,15H,7H2,1-3H3.
What are the key properties of N-[(1-tert-butyltriazol-4-yl)methyl]-4-fluoro-3-nitroaniline?
N-[(1-tert-butyltriazol-4-yl)methyl]-4-fluoro-3-nitroaniline has a molecular weight of 293.30 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-tert-butyltriazol-4-yl)methyl]-4-fluoro-3-nitroaniline is sourced from PubChem (CID 103398802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).