3-iodo-4-nitro-N-(4,4,4-trifluorobutyl)aniline

C10H10F3IN2O2 — CID 103710833

IUPAC3-iodo-4-nitro-N-(4,4,4-trifluorobutyl)aniline
SMILESO=[N+]([O-])c1ccc(NCCCC(F)(F)F)cc1I
InChIInChI=1S/C10H10F3IN2O2/c11-10(12,13)4-1-5-15-7-2-3-9(16(17)18)8(14)6-7/h2-3,6,15H,1,4-5H2
InChIKeyVUMHNJUHTGHBGW-UHFFFAOYSA-N
MW374.10 g/mol
LogP3.95
Rot. Bonds5

About 3-iodo-4-nitro-N-(4,4,4-trifluorobutyl)aniline

3-iodo-4-nitro-N-(4,4,4-trifluorobutyl)aniline (PubChem CID 103710833) has the molecular formula C10H10F3IN2O2 and a molecular weight of 374.10 g/mol. Its IUPAC name is 3-iodo-4-nitro-N-(4,4,4-trifluorobutyl)aniline.

Molecular Properties

Compound Name3-iodo-4-nitro-N-(4,4,4-trifluorobutyl)aniline
PubChem CID103710833
Molecular FormulaC10H10F3IN2O2
Molecular Weight374.10 g/mol
Exact Mass373.97
IUPAC Name3-iodo-4-nitro-N-(4,4,4-trifluorobutyl)aniline
SMILESO=[N+]([O-])c1ccc(NCCCC(F)(F)F)cc1I
InChIInChI=1S/C10H10F3IN2O2/c11-10(12,13)4-1-5-15-7-2-3-9(16(17)18)8(14)6-7/h2-3,6,15H,1,4-5H2
InChIKeyVUMHNJUHTGHBGW-UHFFFAOYSA-N
XLogP3.95
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.10
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

2-nitro-4-(4,4,4-trifluorobutylamino)benzonitrile
CID 115519692
4-nitro-N-(4,4,4-trifluorobutyl)aniline
CID 79040829
N-(2,2-difluoroethyl)-3-iodo-4-nitroaniline
CID 103715303
1-(3-iodo-4-nitroanilino)pentan-3-ol
CID 113259160
5-methoxy-2-nitro-N-(4,4,4-trifluorobutyl)aniline
CID 79040625
6-nitro-N-(4,4,4-trifluorobutyl)pyridin-3-amine
CID 79040122
4,5-dichloro-2-nitro-N-(4,4,4-trifluorobutyl)aniline
CID 115520545
N-[2-(5-chlorothiophen-2-yl)ethyl]-3-iodo-4-nitroaniline
CID 106038476
N,N'-bis(3-methyl-4-nitrophenyl)propane-1,3-diamine
CID 58611252
N-(4-tert-butylphenyl)-3-iodo-4-nitroaniline
CID 106493911
2,4,6-trifluoro-N-(3-iodo-4-nitrophenyl)aniline
CID 106494562
3-iodo-N-[(4-methyloxan-4-yl)methyl]-4-nitroaniline
CID 113253052

Frequently Asked Questions

What is the IUPAC name of 3-iodo-4-nitro-N-(4,4,4-trifluorobutyl)aniline?
The IUPAC name of 3-iodo-4-nitro-N-(4,4,4-trifluorobutyl)aniline (CID 103710833) is 3-iodo-4-nitro-N-(4,4,4-trifluorobutyl)aniline.
What is the SMILES notation for 3-iodo-4-nitro-N-(4,4,4-trifluorobutyl)aniline?
The canonical SMILES for 3-iodo-4-nitro-N-(4,4,4-trifluorobutyl)aniline is O=[N+]([O-])c1ccc(NCCCC(F)(F)F)cc1I.
What is the InChIKey of 3-iodo-4-nitro-N-(4,4,4-trifluorobutyl)aniline?
The InChIKey is VUMHNJUHTGHBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3IN2O2/c11-10(12,13)4-1-5-15-7-2-3-9(16(17)18)8(14)6-7/h2-3,6,15H,1,4-5H2.
What are the key properties of 3-iodo-4-nitro-N-(4,4,4-trifluorobutyl)aniline?
3-iodo-4-nitro-N-(4,4,4-trifluorobutyl)aniline has a molecular weight of 374.10 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-4-nitro-N-(4,4,4-trifluorobutyl)aniline is sourced from PubChem (CID 103710833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).