N-(2,2-difluoroethyl)-3-iodo-4-nitroaniline

C8H7F2IN2O2 — CID 103715303

IUPACN-(2,2-difluoroethyl)-3-iodo-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NCC(F)F)cc1I
InChIInChI=1S/C8H7F2IN2O2/c9-8(10)4-12-5-1-2-7(13(14)15)6(11)3-5/h1-3,8,12H,4H2
InChIKeyRLKVXTHOYBWNLI-UHFFFAOYSA-N
MW328.06 g/mol
LogP2.88
Rot. Bonds4

About N-(2,2-difluoroethyl)-3-iodo-4-nitroaniline

N-(2,2-difluoroethyl)-3-iodo-4-nitroaniline (PubChem CID 103715303) has the molecular formula C8H7F2IN2O2 and a molecular weight of 328.06 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-3-iodo-4-nitroaniline.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-3-iodo-4-nitroaniline
PubChem CID103715303
Molecular FormulaC8H7F2IN2O2
Molecular Weight328.06 g/mol
Exact Mass327.95
IUPAC NameN-(2,2-difluoroethyl)-3-iodo-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NCC(F)F)cc1I
InChIInChI=1S/C8H7F2IN2O2/c9-8(10)4-12-5-1-2-7(13(14)15)6(11)3-5/h1-3,8,12H,4H2
InChIKeyRLKVXTHOYBWNLI-UHFFFAOYSA-N
XLogP2.88
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.06
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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

3-iodo-N-(2-methylsulfinylpropyl)-4-nitroaniline
CID 103846785
1-(3-iodo-4-nitroanilino)pentan-3-ol
CID 113259160
3-iodo-4-nitro-N-(4,4,4-trifluorobutyl)aniline
CID 103710833
3-iodo-4-nitro-N-(pyridin-3-ylmethyl)aniline
CID 47277007
3-[(3-iodo-4-nitroanilino)methyl]cyclopentan-1-ol
CID 103269757
N-[2-(5-chlorothiophen-2-yl)ethyl]-3-iodo-4-nitroaniline
CID 106038476
N-[[1-(aminomethyl)cyclopropyl]methyl]-3-iodo-4-nitroaniline
CID 112748888
4-(difluoromethyl)-2-iodo-1-nitrobenzene
CID 118823927
3-iodo-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-nitroaniline
CID 103703220
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-iodo-4-nitroaniline
CID 47357957
N-(4-tert-butylphenyl)-3-iodo-4-nitroaniline
CID 106493911
3-iodo-N-[(4-methyloxan-4-yl)methyl]-4-nitroaniline
CID 113253052

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-3-iodo-4-nitroaniline?
The IUPAC name of N-(2,2-difluoroethyl)-3-iodo-4-nitroaniline (CID 103715303) is N-(2,2-difluoroethyl)-3-iodo-4-nitroaniline.
What is the SMILES notation for N-(2,2-difluoroethyl)-3-iodo-4-nitroaniline?
The canonical SMILES for N-(2,2-difluoroethyl)-3-iodo-4-nitroaniline is O=[N+]([O-])c1ccc(NCC(F)F)cc1I.
What is the InChIKey of N-(2,2-difluoroethyl)-3-iodo-4-nitroaniline?
The InChIKey is RLKVXTHOYBWNLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F2IN2O2/c9-8(10)4-12-5-1-2-7(13(14)15)6(11)3-5/h1-3,8,12H,4H2.
What are the key properties of N-(2,2-difluoroethyl)-3-iodo-4-nitroaniline?
N-(2,2-difluoroethyl)-3-iodo-4-nitroaniline has a molecular weight of 328.06 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-3-iodo-4-nitroaniline is sourced from PubChem (CID 103715303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).