(2S)-2-(4-iodophenyl)-2-phenylacetonitrile

C14H10IN — CID 97184112

IUPAC(2S)-2-(4-iodophenyl)-2-phenylacetonitrile
SMILESN#C[C@@H](c1ccccc1)c1ccc(I)cc1
InChIInChI=1S/C14H10IN/c15-13-8-6-12(7-9-13)14(10-16)11-4-2-1-3-5-11/h1-9,14H/t14-/m0/s1
InChIKeyFQBKDUCJNVVOES-AWEZNQCLSA-N
MW319.15 g/mol
LogP3.95
Rot. Bonds2

About (2S)-2-(4-iodophenyl)-2-phenylacetonitrile

(2S)-2-(4-iodophenyl)-2-phenylacetonitrile (PubChem CID 97184112) has the molecular formula C14H10IN and a molecular weight of 319.15 g/mol. Its IUPAC name is (2S)-2-(4-iodophenyl)-2-phenylacetonitrile.

Molecular Properties

Compound Name(2S)-2-(4-iodophenyl)-2-phenylacetonitrile
PubChem CID97184112
Molecular FormulaC14H10IN
Molecular Weight319.15 g/mol
Exact Mass318.99
IUPAC Name(2S)-2-(4-iodophenyl)-2-phenylacetonitrile
SMILESN#C[C@@H](c1ccccc1)c1ccc(I)cc1
InChIInChI=1S/C14H10IN/c15-13-8-6-12(7-9-13)14(10-16)11-4-2-1-3-5-11/h1-9,14H/t14-/m0/s1
InChIKeyFQBKDUCJNVVOES-AWEZNQCLSA-N
XLogP3.95
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.15
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(4-iodophenyl)-2-phenylacetonitrile
CID 71668972
2-[4-[hydroxy(phenyl)methyl]phenyl]-2-phenylacetonitrile
CID 2764122
2-(4-tert-butylphenyl)-2-phenylacetonitrile
CID 11414012
1-iodo-4-[(4-iodophenyl)-phenylmethyl]benzene
CID 138659961
2-naphthalen-2-yl-2-phenylacetonitrile
CID 44719900
1,4-diiodobenzene;(4-iodophenyl)-phenylmethanol
CID 163739706
N-[4-[cyano(phenyl)methyl]phenyl]-2-methylpropanamide
CID 42959795
N-[4-[cyano(phenyl)methyl]phenyl]acetamide
CID 2832029
(2S)-2-(4-iodophenyl)propanenitrile
CID 135394754
2-[6-[cyano(phenyl)methyl]-2-pyridinyl]-2-phenylacetonitrile
CID 14023164
(2R)-2-(3-phenoxyphenyl)-2-phenylacetonitrile
CID 129383217
(2S)-2-(4-hexylphenyl)-2-phenylacetonitrile
CID 129387434

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-iodophenyl)-2-phenylacetonitrile?
The IUPAC name of (2S)-2-(4-iodophenyl)-2-phenylacetonitrile (CID 97184112) is (2S)-2-(4-iodophenyl)-2-phenylacetonitrile.
What is the SMILES notation for (2S)-2-(4-iodophenyl)-2-phenylacetonitrile?
The canonical SMILES for (2S)-2-(4-iodophenyl)-2-phenylacetonitrile is N#C[C@@H](c1ccccc1)c1ccc(I)cc1.
What is the InChIKey of (2S)-2-(4-iodophenyl)-2-phenylacetonitrile?
The InChIKey is FQBKDUCJNVVOES-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H10IN/c15-13-8-6-12(7-9-13)14(10-16)11-4-2-1-3-5-11/h1-9,14H/t14-/m0/s1.
What are the key properties of (2S)-2-(4-iodophenyl)-2-phenylacetonitrile?
(2S)-2-(4-iodophenyl)-2-phenylacetonitrile has a molecular weight of 319.15 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-iodophenyl)-2-phenylacetonitrile is sourced from PubChem (CID 97184112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).