4-fluoro-2-iodo-N-(oxolan-3-ylmethyl)aniline

C11H13FINO — CID 79769061

IUPAC4-fluoro-2-iodo-N-(oxolan-3-ylmethyl)aniline
SMILESFc1ccc(NCC2CCOC2)c(I)c1
InChIInChI=1S/C11H13FINO/c12-9-1-2-11(10(13)5-9)14-6-8-3-4-15-7-8/h1-2,5,8,14H,3-4,6-7H2
InChIKeyYSCULCJIDKNIFM-UHFFFAOYSA-N
MW321.13 g/mol
LogP2.88
Rot. Bonds3

About 4-fluoro-2-iodo-N-(oxolan-3-ylmethyl)aniline

4-fluoro-2-iodo-N-(oxolan-3-ylmethyl)aniline (PubChem CID 79769061) has the molecular formula C11H13FINO and a molecular weight of 321.13 g/mol. Its IUPAC name is 4-fluoro-2-iodo-N-(oxolan-3-ylmethyl)aniline.

Molecular Properties

Compound Name4-fluoro-2-iodo-N-(oxolan-3-ylmethyl)aniline
PubChem CID79769061
Molecular FormulaC11H13FINO
Molecular Weight321.13 g/mol
Exact Mass321.00
IUPAC Name4-fluoro-2-iodo-N-(oxolan-3-ylmethyl)aniline
SMILESFc1ccc(NCC2CCOC2)c(I)c1
InChIInChI=1S/C11H13FINO/c12-9-1-2-11(10(13)5-9)14-6-8-3-4-15-7-8/h1-2,5,8,14H,3-4,6-7H2
InChIKeyYSCULCJIDKNIFM-UHFFFAOYSA-N
XLogP2.88
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.13
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,5-difluoro-N-(oxolan-3-ylmethyl)aniline
CID 43192592
2-bromo-5-fluoro-N-(oxolan-3-ylmethyl)aniline
CID 104843497
3-fluoro-4-(oxolan-3-ylmethylamino)benzonitrile
CID 61040182
2,4-dimethyl-N-(oxolan-3-ylmethyl)aniline
CID 43189804
4-fluoro-2-iodo-N-(pyrrolidin-2-ylmethyl)aniline
CID 106638789
2,3-difluoro-4-(oxolan-3-ylmethylamino)benzonitrile
CID 114017704
N-[(2,4-difluorophenyl)methyl]-1-(oxolan-3-yl)methanamine
CID 60920891
3-fluoro-N-(oxolan-3-ylmethyl)pyridin-4-amine
CID 130678795
3-iodo-4-methyl-N-(oxolan-3-ylmethyl)aniline
CID 43716317
2,5-dichloro-N-(oxolan-3-ylmethyl)aniline
CID 43191026
4-fluoro-3-(oxolan-3-ylmethylamino)benzoic acid
CID 43728204
N-(oxolan-3-ylmethyl)-2-(trifluoromethyl)aniline
CID 43191959

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-iodo-N-(oxolan-3-ylmethyl)aniline?
The IUPAC name of 4-fluoro-2-iodo-N-(oxolan-3-ylmethyl)aniline (CID 79769061) is 4-fluoro-2-iodo-N-(oxolan-3-ylmethyl)aniline.
What is the SMILES notation for 4-fluoro-2-iodo-N-(oxolan-3-ylmethyl)aniline?
The canonical SMILES for 4-fluoro-2-iodo-N-(oxolan-3-ylmethyl)aniline is Fc1ccc(NCC2CCOC2)c(I)c1.
What is the InChIKey of 4-fluoro-2-iodo-N-(oxolan-3-ylmethyl)aniline?
The InChIKey is YSCULCJIDKNIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FINO/c12-9-1-2-11(10(13)5-9)14-6-8-3-4-15-7-8/h1-2,5,8,14H,3-4,6-7H2.
What are the key properties of 4-fluoro-2-iodo-N-(oxolan-3-ylmethyl)aniline?
4-fluoro-2-iodo-N-(oxolan-3-ylmethyl)aniline has a molecular weight of 321.13 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-iodo-N-(oxolan-3-ylmethyl)aniline is sourced from PubChem (CID 79769061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).