3-fluoro-2-iodo-N-octan-2-ylaniline

C14H21FIN — CID 114258341

IUPAC3-fluoro-2-iodo-N-octan-2-ylaniline
SMILESCCCCCCC(C)Nc1cccc(F)c1I
InChIInChI=1S/C14H21FIN/c1-3-4-5-6-8-11(2)17-13-10-7-9-12(15)14(13)16/h7,9-11,17H,3-6,8H2,1-2H3
InChIKeySVMGUENNKZXVJP-UHFFFAOYSA-N
MW349.23 g/mol
LogP5.20
Rot. Bonds7

About 3-fluoro-2-iodo-N-octan-2-ylaniline

3-fluoro-2-iodo-N-octan-2-ylaniline (PubChem CID 114258341) has the molecular formula C14H21FIN and a molecular weight of 349.23 g/mol. Its IUPAC name is 3-fluoro-2-iodo-N-octan-2-ylaniline.

Molecular Properties

Compound Name3-fluoro-2-iodo-N-octan-2-ylaniline
PubChem CID114258341
Molecular FormulaC14H21FIN
Molecular Weight349.23 g/mol
Exact Mass349.07
IUPAC Name3-fluoro-2-iodo-N-octan-2-ylaniline
SMILESCCCCCCC(C)Nc1cccc(F)c1I
InChIInChI=1S/C14H21FIN/c1-3-4-5-6-8-11(2)17-13-10-7-9-12(15)14(13)16/h7,9-11,17H,3-6,8H2,1-2H3
InChIKeySVMGUENNKZXVJP-UHFFFAOYSA-N
XLogP5.20
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.23
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-2-iodo-N-pentan-2-ylaniline
CID 130498396
3-fluoro-1-N-heptan-2-ylbenzene-1,2-diamine
CID 61464315
2,6-difluoro-N-octan-2-ylaniline
CID 11356906
2,6-difluoro-N-heptan-2-ylaniline
CID 43123890
2-fluoro-6-(heptan-2-ylamino)benzoic acid
CID 79522598
3-fluoro-N-heptan-2-yl-2-nitroaniline
CID 55220443
2,3-dimethyl-N-nonan-2-ylaniline
CID 43129897
2-bromo-6-fluoro-N-nonan-2-ylaniline
CID 107597794
N-octan-2-yl-2-(trifluoromethyl)aniline
CID 43129732
2,5-difluoro-N-nonan-2-ylaniline
CID 43129763
5-chloro-2-fluoro-N-nonan-2-ylaniline
CID 43381901
2-bromo-N-nonan-2-ylaniline
CID 43129843

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-iodo-N-octan-2-ylaniline?
The IUPAC name of 3-fluoro-2-iodo-N-octan-2-ylaniline (CID 114258341) is 3-fluoro-2-iodo-N-octan-2-ylaniline.
What is the SMILES notation for 3-fluoro-2-iodo-N-octan-2-ylaniline?
The canonical SMILES for 3-fluoro-2-iodo-N-octan-2-ylaniline is CCCCCCC(C)Nc1cccc(F)c1I.
What is the InChIKey of 3-fluoro-2-iodo-N-octan-2-ylaniline?
The InChIKey is SVMGUENNKZXVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FIN/c1-3-4-5-6-8-11(2)17-13-10-7-9-12(15)14(13)16/h7,9-11,17H,3-6,8H2,1-2H3.
What are the key properties of 3-fluoro-2-iodo-N-octan-2-ylaniline?
3-fluoro-2-iodo-N-octan-2-ylaniline has a molecular weight of 349.23 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-iodo-N-octan-2-ylaniline is sourced from PubChem (CID 114258341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).