2-fluoro-1-N-[(4-methylphenyl)methyl]-4-nitrobenzene-1,3-diamine

C14H14FN3O2 — CID 134489854

IUPAC2-fluoro-1-N-[(4-methylphenyl)methyl]-4-nitrobenzene-1,3-diamine
SMILESCc1ccc(CNc2ccc([N+](=O)[O-])c(N)c2F)cc1
InChIInChI=1S/C14H14FN3O2/c1-9-2-4-10(5-3-9)8-17-11-6-7-12(18(19)20)14(16)13(11)15/h2-7,17H,8,16H2,1H3
InChIKeyYUYISEKKWXQMKV-UHFFFAOYSA-N
MW275.28 g/mol
LogP3.24
Rot. Bonds4

About 2-fluoro-1-N-[(4-methylphenyl)methyl]-4-nitrobenzene-1,3-diamine

2-fluoro-1-N-[(4-methylphenyl)methyl]-4-nitrobenzene-1,3-diamine (PubChem CID 134489854) has the molecular formula C14H14FN3O2 and a molecular weight of 275.28 g/mol. Its IUPAC name is 2-fluoro-1-N-[(4-methylphenyl)methyl]-4-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name2-fluoro-1-N-[(4-methylphenyl)methyl]-4-nitrobenzene-1,3-diamine
PubChem CID134489854
Molecular FormulaC14H14FN3O2
Molecular Weight275.28 g/mol
Exact Mass275.11
IUPAC Name2-fluoro-1-N-[(4-methylphenyl)methyl]-4-nitrobenzene-1,3-diamine
SMILESCc1ccc(CNc2ccc([N+](=O)[O-])c(N)c2F)cc1
InChIInChI=1S/C14H14FN3O2/c1-9-2-4-10(5-3-9)8-17-11-6-7-12(18(19)20)14(16)13(11)15/h2-7,17H,8,16H2,1H3
InChIKeyYUYISEKKWXQMKV-UHFFFAOYSA-N
XLogP3.24
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.28
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-1-N-[(6-methyl-3-pyridinyl)methyl]-4-nitrobenzene-1,3-diamine
CID 160921852
N-[[4-(2-aminoethyl)phenyl]methyl]-4-methyl-2-nitroaniline
CID 62502846
[4-[(5-methyl-2-nitroanilino)methyl]phenyl]methanol
CID 107232360
3-bromo-N-[(4-methylphenyl)methyl]-4-nitroaniline
CID 82864429
CID 89060793
CID 89060793
N-[(4-chlorophenyl)methyl]-4-methyl-2-nitroaniline
CID 43349332
1-N-[(4-fluorophenyl)methyl]-2-nitrobenzene-1,4-diamine
CID 53249324
2,4-difluoro-N-[(4-methylphenyl)methyl]-6-nitroaniline
CID 81310409
2,3,4-trifluoro-N-[(4-nitrophenyl)methyl]aniline
CID 28574355
1-N-benzyl-2-fluoro-4-methylbenzene-1,3-diamine
CID 134489841
N-[(2-fluoro-3-nitrophenyl)methyl]-1-(4-methylphenyl)methanamine
CID 107348887
4-methyl-N-[(4-nitrophenyl)methyl]aniline
CID 1132994

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-N-[(4-methylphenyl)methyl]-4-nitrobenzene-1,3-diamine?
The IUPAC name of 2-fluoro-1-N-[(4-methylphenyl)methyl]-4-nitrobenzene-1,3-diamine (CID 134489854) is 2-fluoro-1-N-[(4-methylphenyl)methyl]-4-nitrobenzene-1,3-diamine.
What is the SMILES notation for 2-fluoro-1-N-[(4-methylphenyl)methyl]-4-nitrobenzene-1,3-diamine?
The canonical SMILES for 2-fluoro-1-N-[(4-methylphenyl)methyl]-4-nitrobenzene-1,3-diamine is Cc1ccc(CNc2ccc([N+](=O)[O-])c(N)c2F)cc1.
What is the InChIKey of 2-fluoro-1-N-[(4-methylphenyl)methyl]-4-nitrobenzene-1,3-diamine?
The InChIKey is YUYISEKKWXQMKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O2/c1-9-2-4-10(5-3-9)8-17-11-6-7-12(18(19)20)14(16)13(11)15/h2-7,17H,8,16H2,1H3.
What are the key properties of 2-fluoro-1-N-[(4-methylphenyl)methyl]-4-nitrobenzene-1,3-diamine?
2-fluoro-1-N-[(4-methylphenyl)methyl]-4-nitrobenzene-1,3-diamine has a molecular weight of 275.28 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-N-[(4-methylphenyl)methyl]-4-nitrobenzene-1,3-diamine is sourced from PubChem (CID 134489854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).