ethane;2-fluoro-1-N-[(4-fluorophenyl)methyl]-4-nitro-1-N-prop-2-enylbenzene-1,3-diamine

C18H21F2N3O2 — CID 145417322

IUPACethane;2-fluoro-1-N-[(4-fluorophenyl)methyl]-4-nitro-1-N-prop-2-enylbenzene-1,3-diamine
SMILESC=CCN(Cc1ccc(F)cc1)c1ccc([N+](=O)[O-])c(N)c1F.CC
InChIInChI=1S/C16H15F2N3O2.C2H6/c1-2-9-20(10-11-3-5-12(17)6-4-11)13-7-8-14(21(22)23)16(19)15(13)18;1-2/h2-8H,1,9-10,19H2;1-2H3
InChIKeyCSEAOBGLFWTFCO-UHFFFAOYSA-N
MW349.38 g/mol
LogP4.67
Rot. Bonds6

About ethane;2-fluoro-1-N-[(4-fluorophenyl)methyl]-4-nitro-1-N-prop-2-enylbenzene-1,3-diamine

ethane;2-fluoro-1-N-[(4-fluorophenyl)methyl]-4-nitro-1-N-prop-2-enylbenzene-1,3-diamine (PubChem CID 145417322) has the molecular formula C18H21F2N3O2 and a molecular weight of 349.38 g/mol. Its IUPAC name is ethane;2-fluoro-1-N-[(4-fluorophenyl)methyl]-4-nitro-1-N-prop-2-enylbenzene-1,3-diamine.

Molecular Properties

Compound Nameethane;2-fluoro-1-N-[(4-fluorophenyl)methyl]-4-nitro-1-N-prop-2-enylbenzene-1,3-diamine
PubChem CID145417322
Molecular FormulaC18H21F2N3O2
Molecular Weight349.38 g/mol
Exact Mass349.16
IUPAC Nameethane;2-fluoro-1-N-[(4-fluorophenyl)methyl]-4-nitro-1-N-prop-2-enylbenzene-1,3-diamine
SMILESC=CCN(Cc1ccc(F)cc1)c1ccc([N+](=O)[O-])c(N)c1F.CC
InChIInChI=1S/C16H15F2N3O2.C2H6/c1-2-9-20(10-11-3-5-12(17)6-4-11)13-7-8-14(21(22)23)16(19)15(13)18;1-2/h2-8H,1,9-10,19H2;1-2H3
InChIKeyCSEAOBGLFWTFCO-UHFFFAOYSA-N
XLogP4.67
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-(4-fluoro-2-nitro-N-prop-2-enylanilino)ethanol
CID 71995986
N-ethyl-N-[(4-fluorophenyl)methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 174055453
3-[(4-fluorophenyl)methyl-methylamino]-4-nitrobenzonitrile
CID 133478152
2-(4-carbamoyl-2-nitro-N-prop-2-enylanilino)acetic acid
CID 79264114
N-benzyl-4-fluoro-N-methyl-2-nitroaniline
CID 146302250
N-(3-amino-2,4-dinitrophenyl)-N-[2-(3-amino-N,2,4-trinitroanilino)ethyl]nitramide
CID 160763059
[4-[bis(prop-2-enyl)amino]-2-fluoro-5-nitrophenyl]methanol
CID 59395155
2-fluoro-1-N-[(4-methylphenyl)methyl]-4-nitrobenzene-1,3-diamine
CID 134489854
2-(4-methylsulfonyl-2-nitro-N-prop-2-enylanilino)ethanol
CID 115658395
N-[(4-fluorophenyl)methyl]-N,4-dimethyl-3,5-dinitrobenzamide
CID 78770425
2,6-difluoro-N-methyl-3-nitro-N-prop-2-enylbenzamide
CID 104956238
1-fluoro-4-prop-2-enylbenzene;methanamine
CID 143096990

Frequently Asked Questions

What is the IUPAC name of ethane;2-fluoro-1-N-[(4-fluorophenyl)methyl]-4-nitro-1-N-prop-2-enylbenzene-1,3-diamine?
The IUPAC name of ethane;2-fluoro-1-N-[(4-fluorophenyl)methyl]-4-nitro-1-N-prop-2-enylbenzene-1,3-diamine (CID 145417322) is ethane;2-fluoro-1-N-[(4-fluorophenyl)methyl]-4-nitro-1-N-prop-2-enylbenzene-1,3-diamine.
What is the SMILES notation for ethane;2-fluoro-1-N-[(4-fluorophenyl)methyl]-4-nitro-1-N-prop-2-enylbenzene-1,3-diamine?
The canonical SMILES for ethane;2-fluoro-1-N-[(4-fluorophenyl)methyl]-4-nitro-1-N-prop-2-enylbenzene-1,3-diamine is C=CCN(Cc1ccc(F)cc1)c1ccc([N+](=O)[O-])c(N)c1F.CC.
What is the InChIKey of ethane;2-fluoro-1-N-[(4-fluorophenyl)methyl]-4-nitro-1-N-prop-2-enylbenzene-1,3-diamine?
The InChIKey is CSEAOBGLFWTFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2N3O2.C2H6/c1-2-9-20(10-11-3-5-12(17)6-4-11)13-7-8-14(21(22)23)16(19)15(13)18;1-2/h2-8H,1,9-10,19H2;1-2H3.
What are the key properties of ethane;2-fluoro-1-N-[(4-fluorophenyl)methyl]-4-nitro-1-N-prop-2-enylbenzene-1,3-diamine?
ethane;2-fluoro-1-N-[(4-fluorophenyl)methyl]-4-nitro-1-N-prop-2-enylbenzene-1,3-diamine has a molecular weight of 349.38 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-fluoro-1-N-[(4-fluorophenyl)methyl]-4-nitro-1-N-prop-2-enylbenzene-1,3-diamine is sourced from PubChem (CID 145417322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).