3,3,3-trifluoro-2-[(3-iodo-2-methylanilino)methyl]propanenitrile

C11H10F3IN2 — CID 114257344

IUPAC3,3,3-trifluoro-2-[(3-iodo-2-methylanilino)methyl]propanenitrile
SMILESCc1c(I)cccc1NCC(C#N)C(F)(F)F
InChIInChI=1S/C11H10F3IN2/c1-7-9(15)3-2-4-10(7)17-6-8(5-16)11(12,13)14/h2-4,8,17H,6H2,1H3
InChIKeyGIQOEUWPBFLMHL-UHFFFAOYSA-N
MW354.11 g/mol
LogP3.71
Rot. Bonds3

About 3,3,3-trifluoro-2-[(3-iodo-2-methylanilino)methyl]propanenitrile

3,3,3-trifluoro-2-[(3-iodo-2-methylanilino)methyl]propanenitrile (PubChem CID 114257344) has the molecular formula C11H10F3IN2 and a molecular weight of 354.11 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(3-iodo-2-methylanilino)methyl]propanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(3-iodo-2-methylanilino)methyl]propanenitrile
PubChem CID114257344
Molecular FormulaC11H10F3IN2
Molecular Weight354.11 g/mol
Exact Mass353.98
IUPAC Name3,3,3-trifluoro-2-[(3-iodo-2-methylanilino)methyl]propanenitrile
SMILESCc1c(I)cccc1NCC(C#N)C(F)(F)F
InChIInChI=1S/C11H10F3IN2/c1-7-9(15)3-2-4-10(7)17-6-8(5-16)11(12,13)14/h2-4,8,17H,6H2,1H3
InChIKeyGIQOEUWPBFLMHL-UHFFFAOYSA-N
XLogP3.71
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.11
LogP ≤ 53.71
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

3,3,3-trifluoro-2-[(2-propan-2-ylanilino)methyl]propanenitrile
CID 103366917
3,3,3-trifluoro-2-[(2-phenylanilino)methyl]propanenitrile
CID 103366890
3-iodo-2-methyl-N-(3-methyl-2-propan-2-ylbutyl)aniline
CID 114281882
3,3,3-trifluoro-2-[(5,6,7,8-tetrahydronaphthalen-1-ylamino)methyl]propanenitrile
CID 103366909
3-(3-iodo-2-methylanilino)-2-methylpropan-1-ol
CID 126973155
3,3,3-trifluoro-2-[(3-methoxyanilino)methyl]propanenitrile
CID 103366982
2-[(2,5-dichloroanilino)methyl]-3,3,3-trifluoropropanenitrile
CID 103366885
2-[(2,4-dichloroanilino)methyl]-3,3,3-trifluoropropanenitrile
CID 103366905
2-[(4-bromoanilino)methyl]-3,3,3-trifluoropropanenitrile
CID 103366960
N-[(2-ethylphenyl)methyl]-3-iodo-2-methylaniline
CID 114256925
2-[[4-(diethylamino)anilino]methyl]-3,3,3-trifluoropropanenitrile
CID 103367269
2-[(4-bromo-2,6-difluoroanilino)methyl]-3,3,3-trifluoropropanenitrile
CID 103367352

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(3-iodo-2-methylanilino)methyl]propanenitrile?
The IUPAC name of 3,3,3-trifluoro-2-[(3-iodo-2-methylanilino)methyl]propanenitrile (CID 114257344) is 3,3,3-trifluoro-2-[(3-iodo-2-methylanilino)methyl]propanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2-[(3-iodo-2-methylanilino)methyl]propanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2-[(3-iodo-2-methylanilino)methyl]propanenitrile is Cc1c(I)cccc1NCC(C#N)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(3-iodo-2-methylanilino)methyl]propanenitrile?
The InChIKey is GIQOEUWPBFLMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3IN2/c1-7-9(15)3-2-4-10(7)17-6-8(5-16)11(12,13)14/h2-4,8,17H,6H2,1H3.
What are the key properties of 3,3,3-trifluoro-2-[(3-iodo-2-methylanilino)methyl]propanenitrile?
3,3,3-trifluoro-2-[(3-iodo-2-methylanilino)methyl]propanenitrile has a molecular weight of 354.11 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(3-iodo-2-methylanilino)methyl]propanenitrile is sourced from PubChem (CID 114257344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).