3-amino-3-(3-fluoro-5-iodo-4-methylphenyl)propanenitrile

C10H10FIN2 — CID 130061288

IUPAC3-amino-3-(3-fluoro-5-iodo-4-methylphenyl)propanenitrile
SMILESCc1c(F)cc(C(N)CC#N)cc1I
InChIInChI=1S/C10H10FIN2/c1-6-8(11)4-7(5-9(6)12)10(14)2-3-13/h4-5,10H,2,14H2,1H3
InChIKeyXQVXYFSOQPHRLW-UHFFFAOYSA-N
MW304.11 g/mol
LogP2.65
Rot. Bonds2

About 3-amino-3-(3-fluoro-5-iodo-4-methylphenyl)propanenitrile

3-amino-3-(3-fluoro-5-iodo-4-methylphenyl)propanenitrile (PubChem CID 130061288) has the molecular formula C10H10FIN2 and a molecular weight of 304.11 g/mol. Its IUPAC name is 3-amino-3-(3-fluoro-5-iodo-4-methylphenyl)propanenitrile.

Molecular Properties

Compound Name3-amino-3-(3-fluoro-5-iodo-4-methylphenyl)propanenitrile
PubChem CID130061288
Molecular FormulaC10H10FIN2
Molecular Weight304.11 g/mol
Exact Mass303.99
IUPAC Name3-amino-3-(3-fluoro-5-iodo-4-methylphenyl)propanenitrile
SMILESCc1c(F)cc(C(N)CC#N)cc1I
InChIInChI=1S/C10H10FIN2/c1-6-8(11)4-7(5-9(6)12)10(14)2-3-13/h4-5,10H,2,14H2,1H3
InChIKeyXQVXYFSOQPHRLW-UHFFFAOYSA-N
XLogP2.65
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.11
LogP ≤ 52.65
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

(3R)-3-amino-3-(3-fluoro-4-iodophenyl)propanenitrile
CID 130655907
3-amino-3-(3-fluoro-5-iodo-4-methylphenyl)propan-1-ol
CID 130060827
(3R)-3-amino-3-(4-chloro-3,5-difluorophenyl)propanenitrile
CID 130634209
(3R)-3-amino-3-(3-fluoro-4-methylphenyl)propanenitrile;hydrochloride
CID 171260420
(3S)-3-amino-3-(3,4-difluorophenyl)propanenitrile
CID 130722844
(3R)-3-amino-3-(4-fluoro-3-methylphenyl)propanenitrile
CID 55277483
(3S)-3-amino-3-(6-amino-5-iodo-3-pyridinyl)propanenitrile
CID 131218152
(3R)-3-amino-3-(4-bromo-3-fluorophenyl)propanenitrile
CID 131054714
(3S)-3-amino-3-(4-iodo-3-methoxyphenyl)propanenitrile
CID 131145897
3-amino-3-(4-fluoro-3-methoxyphenyl)propanenitrile
CID 55297807
(3R)-3-amino-3-(3-bromo-5-fluorophenyl)propanenitrile;hydrochloride
CID 171260409
(3R)-3-amino-3-(2-fluoro-5-methylphenyl)propanenitrile
CID 55275953

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(3-fluoro-5-iodo-4-methylphenyl)propanenitrile?
The IUPAC name of 3-amino-3-(3-fluoro-5-iodo-4-methylphenyl)propanenitrile (CID 130061288) is 3-amino-3-(3-fluoro-5-iodo-4-methylphenyl)propanenitrile.
What is the SMILES notation for 3-amino-3-(3-fluoro-5-iodo-4-methylphenyl)propanenitrile?
The canonical SMILES for 3-amino-3-(3-fluoro-5-iodo-4-methylphenyl)propanenitrile is Cc1c(F)cc(C(N)CC#N)cc1I.
What is the InChIKey of 3-amino-3-(3-fluoro-5-iodo-4-methylphenyl)propanenitrile?
The InChIKey is XQVXYFSOQPHRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FIN2/c1-6-8(11)4-7(5-9(6)12)10(14)2-3-13/h4-5,10H,2,14H2,1H3.
What are the key properties of 3-amino-3-(3-fluoro-5-iodo-4-methylphenyl)propanenitrile?
3-amino-3-(3-fluoro-5-iodo-4-methylphenyl)propanenitrile has a molecular weight of 304.11 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(3-fluoro-5-iodo-4-methylphenyl)propanenitrile is sourced from PubChem (CID 130061288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).