N-[(4-bromothiophen-2-yl)methyl]-5-fluoro-4-iodo-2-nitroaniline

C11H7BrFIN2O2S — CID 66101636

IUPACN-[(4-bromothiophen-2-yl)methyl]-5-fluoro-4-iodo-2-nitroaniline
SMILESO=[N+]([O-])c1cc(I)c(F)cc1NCc1cc(Br)cs1
InChIInChI=1S/C11H7BrFIN2O2S/c12-6-1-7(19-5-6)4-15-10-2-8(13)9(14)3-11(10)16(17)18/h1-3,5,15H,4H2
InChIKeyHNNWFTLLAVNVJW-UHFFFAOYSA-N
MW457.06 g/mol
LogP4.77
Rot. Bonds4

About N-[(4-bromothiophen-2-yl)methyl]-5-fluoro-4-iodo-2-nitroaniline

N-[(4-bromothiophen-2-yl)methyl]-5-fluoro-4-iodo-2-nitroaniline (PubChem CID 66101636) has the molecular formula C11H7BrFIN2O2S and a molecular weight of 457.06 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-5-fluoro-4-iodo-2-nitroaniline.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-5-fluoro-4-iodo-2-nitroaniline
PubChem CID66101636
Molecular FormulaC11H7BrFIN2O2S
Molecular Weight457.06 g/mol
Exact Mass455.84
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-5-fluoro-4-iodo-2-nitroaniline
SMILESO=[N+]([O-])c1cc(I)c(F)cc1NCc1cc(Br)cs1
InChIInChI=1S/C11H7BrFIN2O2S/c12-6-1-7(19-5-6)4-15-10-2-8(13)9(14)3-11(10)16(17)18/h1-3,5,15H,4H2
InChIKeyHNNWFTLLAVNVJW-UHFFFAOYSA-N
XLogP4.77
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.06
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

5-fluoro-4-iodo-2-nitro-N-(thiophen-3-ylmethyl)aniline
CID 66100254
N-[(4-bromothiophen-2-yl)methyl]-2-fluoro-5-methoxy-4-nitroaniline
CID 103883278
N-[(2-bromo-5-fluorophenyl)methyl]-5-fluoro-4-iodo-2-nitroaniline
CID 66100038
N'-(5-fluoro-4-iodo-2-nitrophenyl)ethane-1,2-diamine
CID 66086750
2-[(5-fluoro-4-iodo-2-nitroanilino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379139
N-[(2,5-difluorophenyl)methyl]-5-fluoro-4-iodo-2-nitroaniline
CID 66101826
5-fluoro-4-iodo-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-nitroaniline
CID 66099465
1-(5-fluoro-4-iodo-2-nitroanilino)-2-methylpropan-2-ol
CID 66101833
4-[(5-fluoro-4-iodo-2-nitroanilino)methyl]benzonitrile
CID 66101217
5-fluoro-4-iodo-N-methyl-2-nitroaniline
CID 66100620
1-N-(5-fluoro-4-iodo-2-nitrophenyl)propane-1,2-diamine
CID 66100865
4-bromo-N-[(5-bromothiophen-2-yl)methyl]-5-fluoro-2-nitroaniline
CID 66111835

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-5-fluoro-4-iodo-2-nitroaniline?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-5-fluoro-4-iodo-2-nitroaniline (CID 66101636) is N-[(4-bromothiophen-2-yl)methyl]-5-fluoro-4-iodo-2-nitroaniline.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-5-fluoro-4-iodo-2-nitroaniline?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-5-fluoro-4-iodo-2-nitroaniline is O=[N+]([O-])c1cc(I)c(F)cc1NCc1cc(Br)cs1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-5-fluoro-4-iodo-2-nitroaniline?
The InChIKey is HNNWFTLLAVNVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrFIN2O2S/c12-6-1-7(19-5-6)4-15-10-2-8(13)9(14)3-11(10)16(17)18/h1-3,5,15H,4H2.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-5-fluoro-4-iodo-2-nitroaniline?
N-[(4-bromothiophen-2-yl)methyl]-5-fluoro-4-iodo-2-nitroaniline has a molecular weight of 457.06 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-5-fluoro-4-iodo-2-nitroaniline is sourced from PubChem (CID 66101636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).